Showing NP-Card for (+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione (NP0018741)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018741 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione is found in Ganoderma luteomarginatum. It was first documented in 2018 (PMID: 30240975). Based on a literature review very few articles have been published on (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,4E)-6-oxohept-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,9-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)Mrv1652306242104373D 74 77 0 0 0 0 999 V2000 8.8332 -0.1341 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 0.7830 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 1.8529 1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 0.4525 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.2416 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 0.9927 0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6975 -0.3294 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0877 -1.4195 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.4274 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2440 -1.8103 -1.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7622 -2.1583 -1.1952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1501 -0.8228 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1351 -0.1105 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.7791 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 0.4532 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5845 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7281 1.2881 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1290 -0.1636 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -0.7974 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.6851 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0225 0.6108 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 2.0395 -0.1016 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4767 2.0060 -1.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6409 1.1299 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 1.4673 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -0.1274 -0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9190 -0.0938 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 -1.2554 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -0.3684 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4918 -1.7691 0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0672 -1.9221 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -3.0736 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -0.7185 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.8423 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 0.4159 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -0.4606 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 2.1745 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.9389 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 1.8416 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -0.3639 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.8970 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9887 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -2.2132 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 0.2766 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -2.5535 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.8169 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -2.8791 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -2.6777 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 0.0729 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.8301 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -0.7653 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 2.1448 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 2.3205 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.7162 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 1.8253 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.8840 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.3763 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.4644 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.4014 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.1903 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.1554 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 2.7493 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 2.5075 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.6450 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 3.0356 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 -0.5370 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 0.9735 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -0.6669 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 -0.8463 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -1.5465 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -2.1035 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -0.3581 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -2.4708 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -1.9553 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 6 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 6 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END 3D MOL for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 8.8332 -0.1341 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 0.7830 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 1.8529 1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 0.4525 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.2416 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 0.9927 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -0.3294 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0877 -1.4195 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.4274 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2440 -1.8103 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -2.1583 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.8228 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1351 -0.1105 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.7791 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 0.4532 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5845 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 1.2881 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.1636 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -0.7974 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.6851 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0225 0.6108 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 2.0395 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 2.0060 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 1.1299 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 1.4673 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -0.1274 -0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9190 -0.0938 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 -1.2554 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -0.3684 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4918 -1.7691 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -1.9221 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -3.0736 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -0.7185 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.8423 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 0.4159 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -0.4606 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 2.1745 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.9389 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 1.8416 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -0.3639 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.8970 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9887 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -2.2132 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 0.2766 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -2.5535 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.8169 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -2.8791 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -2.6777 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 0.0729 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.8301 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -0.7653 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 2.1448 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 2.3205 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.7162 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 1.8253 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.8840 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.3763 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.4644 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.4014 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.1903 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.1554 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 2.7493 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 2.5075 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.6450 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 3.0356 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 -0.5370 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 0.9735 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -0.6669 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 -0.8463 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -1.5465 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -2.1035 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -0.3581 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -2.4708 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -1.9553 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 15 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 18 9 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 6 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 13 49 1 0 13 50 1 0 13 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 19 56 1 0 19 57 1 0 19 58 1 0 21 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 27 66 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 6 30 73 1 0 30 74 1 0 M END 3D SDF for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)Mrv1652306242104373D 74 77 0 0 0 0 999 V2000 8.8332 -0.1341 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 0.7830 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 1.8529 1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 0.4525 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.2416 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 0.9927 0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6975 -0.3294 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0877 -1.4195 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.4274 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2440 -1.8103 -1.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7622 -2.1583 -1.1952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1501 -0.8228 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1351 -0.1105 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.7791 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 0.4532 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5845 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7281 1.2881 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1290 -0.1636 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -0.7974 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.6851 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0225 0.6108 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 2.0395 -0.1016 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4767 2.0060 -1.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6409 1.1299 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 1.4673 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -0.1274 -0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9190 -0.0938 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 -1.2554 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -0.3684 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4918 -1.7691 0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0672 -1.9221 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -3.0736 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -0.7185 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.8423 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 0.4159 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -0.4606 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 2.1745 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.9389 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 1.8416 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -0.3639 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.8970 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9887 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -2.2132 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 0.2766 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -2.5535 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.8169 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -2.8791 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -2.6777 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 0.0729 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.8301 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -0.7653 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 2.1448 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 2.3205 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.7162 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 1.8253 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.8840 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.3763 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.4644 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.4014 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.1903 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.1554 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 2.7493 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 2.5075 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.6450 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 3.0356 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 -0.5370 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 0.9735 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -0.6669 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 -0.8463 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -1.5465 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -2.1035 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -0.3581 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -2.4708 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -1.9553 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 6 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 6 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > <DATABASE_ID> NP0018741 > <DATABASE_NAME> NP-MRD > <SMILES> [H]\C(=C(\[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])C(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-11-16-29(7)25-21(12-15-28(20,29)6)27(5)14-13-24(32)26(3,4)23(27)17-22(25)31/h8,10,18,20,23H,9,11-17H2,1-7H3/b10-8+/t18-,20-,23+,27-,28-,29+/m1/s1 > <INCHI_KEY> KIILAFJJEYEVJN-DWGXRSSVSA-N > <FORMULA> C29H42O3 > <MOLECULAR_WEIGHT> 438.652 > <EXACT_MASS> 438.313395212 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 52.04489542175609 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,4E)-6-oxohept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione > <ALOGPS_LOGP> 5.60 > <JCHEM_LOGP> 6.284115832666667 > <ALOGPS_LOGS> -5.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.782842678997426 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.127436813204277 > <JCHEM_PKA_STRONGEST_BASIC> -4.490080548999965 > <JCHEM_POLAR_SURFACE_AREA> 51.21 > <JCHEM_REFRACTIVITY> 130.72579999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.63e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,4E)-6-oxohept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 8.8332 -0.1341 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 0.7830 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 1.8529 1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 0.4525 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.2416 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 0.9927 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -0.3294 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0877 -1.4195 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.4274 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2440 -1.8103 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -2.1583 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.8228 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1351 -0.1105 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.7791 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 0.4532 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5845 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 1.2881 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.1636 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -0.7974 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.6851 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0225 0.6108 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 2.0395 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 2.0060 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 1.1299 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 1.4673 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -0.1274 -0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9190 -0.0938 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 -1.2554 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -0.3684 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4918 -1.7691 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -1.9221 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -3.0736 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -0.7185 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.8423 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 0.4159 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -0.4606 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 2.1745 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.9389 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 1.8416 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -0.3639 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.8970 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9887 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -2.2132 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 0.2766 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -2.5535 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.8169 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -2.8791 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -2.6777 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 0.0729 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.8301 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -0.7653 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 2.1448 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 2.3205 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.7162 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 1.8253 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.8840 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.3763 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.4644 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.4014 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.1903 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.1554 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 2.7493 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 2.5075 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.6450 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 3.0356 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 -0.5370 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 0.9735 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -0.6669 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 -0.8463 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -1.5465 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -2.1035 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -0.3581 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -2.4708 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -1.9553 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 15 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 18 9 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 6 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 13 49 1 0 13 50 1 0 13 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 19 56 1 0 19 57 1 0 19 58 1 0 21 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 27 66 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 6 30 73 1 0 30 74 1 0 M END PDB for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 8.833 -0.134 0.727 0.00 0.00 C+0 HETATM 2 C UNK 0 7.735 0.783 1.063 0.00 0.00 C+0 HETATM 3 O UNK 0 7.953 1.853 1.662 0.00 0.00 O+0 HETATM 4 C UNK 0 6.349 0.453 0.698 0.00 0.00 C+0 HETATM 5 C UNK 0 5.351 1.242 0.980 0.00 0.00 C+0 HETATM 6 C UNK 0 3.940 0.993 0.658 0.00 0.00 C+0 HETATM 7 C UNK 0 3.697 -0.329 0.004 0.00 0.00 C+0 HETATM 8 C UNK 0 4.088 -1.420 0.919 0.00 0.00 C+0 HETATM 9 C UNK 0 2.400 -0.427 -0.685 0.00 0.00 C+0 HETATM 10 C UNK 0 2.244 -1.810 -1.321 0.00 0.00 C+0 HETATM 11 C UNK 0 0.762 -2.158 -1.195 0.00 0.00 C+0 HETATM 12 C UNK 0 0.150 -0.823 -1.010 0.00 0.00 C+0 HETATM 13 C UNK 0 0.135 -0.111 -2.342 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.192 -0.779 -0.438 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.625 0.453 -0.099 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.707 1.585 -0.145 0.00 0.00 C+0 HETATM 17 C UNK 0 0.728 1.288 0.043 0.00 0.00 C+0 HETATM 18 C UNK 0 1.129 -0.164 -0.016 0.00 0.00 C+0 HETATM 19 C UNK 0 0.865 -0.797 1.301 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.033 0.685 0.327 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.022 0.611 1.840 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.518 2.039 -0.102 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.477 2.006 -1.268 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.641 1.130 -0.969 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.745 1.467 -1.336 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.362 -0.127 -0.223 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.919 -0.094 1.155 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.039 -1.255 -0.993 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.889 -0.368 -0.303 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.492 -1.769 0.158 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.067 -1.922 -0.223 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.602 -3.074 -0.364 0.00 0.00 O+0 HETATM 33 H UNK 0 9.102 -0.719 1.639 0.00 0.00 H+0 HETATM 34 H UNK 0 8.472 -0.842 -0.042 0.00 0.00 H+0 HETATM 35 H UNK 0 9.741 0.416 0.344 0.00 0.00 H+0 HETATM 36 H UNK 0 6.209 -0.461 0.168 0.00 0.00 H+0 HETATM 37 H UNK 0 5.649 2.175 1.514 0.00 0.00 H+0 HETATM 38 H UNK 0 3.406 0.939 1.660 0.00 0.00 H+0 HETATM 39 H UNK 0 3.511 1.842 0.064 0.00 0.00 H+0 HETATM 40 H UNK 0 4.473 -0.364 -0.838 0.00 0.00 H+0 HETATM 41 H UNK 0 3.184 -1.897 1.431 0.00 0.00 H+0 HETATM 42 H UNK 0 4.626 -0.989 1.784 0.00 0.00 H+0 HETATM 43 H UNK 0 4.737 -2.213 0.509 0.00 0.00 H+0 HETATM 44 H UNK 0 2.448 0.277 -1.573 0.00 0.00 H+0 HETATM 45 H UNK 0 2.889 -2.554 -0.824 0.00 0.00 H+0 HETATM 46 H UNK 0 2.485 -1.817 -2.394 0.00 0.00 H+0 HETATM 47 H UNK 0 0.687 -2.879 -0.394 0.00 0.00 H+0 HETATM 48 H UNK 0 0.415 -2.678 -2.131 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.917 0.073 -2.665 0.00 0.00 H+0 HETATM 50 H UNK 0 0.669 0.830 -2.383 0.00 0.00 H+0 HETATM 51 H UNK 0 0.560 -0.765 -3.158 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.919 2.145 -1.104 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.012 2.321 0.657 0.00 0.00 H+0 HETATM 54 H UNK 0 1.128 1.716 1.010 0.00 0.00 H+0 HETATM 55 H UNK 0 1.289 1.825 -0.748 0.00 0.00 H+0 HETATM 56 H UNK 0 0.807 -1.884 1.334 0.00 0.00 H+0 HETATM 57 H UNK 0 1.488 -0.376 2.145 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.172 -0.464 1.619 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.874 -0.401 2.230 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.104 1.190 2.156 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.866 1.155 2.304 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.720 2.749 -0.366 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.063 2.507 0.760 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.952 1.645 -2.167 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.829 3.036 -1.427 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.959 -0.537 1.124 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.095 0.974 1.437 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.376 -0.667 1.906 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.050 -0.846 -1.274 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.452 -1.547 -1.868 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.160 -2.103 -0.313 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.633 -0.358 -1.405 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.149 -2.471 -0.429 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.704 -1.955 1.206 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 36 CONECT 5 4 6 37 CONECT 6 5 7 38 39 CONECT 7 6 8 9 40 CONECT 8 7 41 42 43 CONECT 9 7 10 18 44 CONECT 10 9 11 45 46 CONECT 11 10 12 47 48 CONECT 12 11 13 14 18 CONECT 13 12 49 50 51 CONECT 14 12 15 31 CONECT 15 14 16 20 CONECT 16 15 17 52 53 CONECT 17 16 18 54 55 CONECT 18 17 19 9 12 CONECT 19 18 56 57 58 CONECT 20 15 21 22 29 CONECT 21 20 59 60 61 CONECT 22 20 23 62 63 CONECT 23 22 24 64 65 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 66 67 68 CONECT 28 26 69 70 71 CONECT 29 26 30 20 72 CONECT 30 29 31 73 74 CONECT 31 30 32 14 CONECT 32 31 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 4 CONECT 37 5 CONECT 38 6 CONECT 39 6 CONECT 40 7 CONECT 41 8 CONECT 42 8 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 13 CONECT 50 13 CONECT 51 13 CONECT 52 16 CONECT 53 16 CONECT 54 17 CONECT 55 17 CONECT 56 19 CONECT 57 19 CONECT 58 19 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 27 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 29 CONECT 73 30 CONECT 74 30 MASTER 0 0 0 0 0 0 0 0 74 0 154 0 END SMILES for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)[H]\C(=C(\[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])C(=O)C([H])([H])[H] INCHI for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione)InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-11-16-29(7)25-21(12-15-28(20,29)6)27(5)14-13-24(32)26(3,4)23(27)17-22(25)31/h8,10,18,20,23H,9,11-17H2,1-7H3/b10-8+/t18-,20-,23+,27-,28-,29+/m1/s1 3D Structure for NP0018741 ((+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C29H42O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 438.6520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 438.31340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,4E)-6-oxohept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,4E)-6-oxohept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](C\C=C\C(C)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-11-16-29(7)25-21(12-15-28(20,29)6)27(5)14-13-24(32)26(3,4)23(27)17-22(25)31/h8,10,18,20,23H,9,11-17H2,1-7H3/b10-8+/t18-,20-,23+,27-,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KIILAFJJEYEVJN-DWGXRSSVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442205 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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