Showing NP-Card for Val-epi-thermoactinoamide A (NP0332475)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-02-07 20:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 10:09:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332475 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Val-epi-thermoactinoamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332475 (Val-epi-thermoactinoamide A)Mrv2104 02072420002D 51 52 0 0 1 0 999 V2000 8.5737 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 2 0 0 0 0 9 24 2 0 0 0 0 25 2 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 33 39 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 18 48 1 0 0 0 0 48 49 2 0 0 0 0 41 50 2 0 0 0 0 30 51 2 0 0 0 0 M END 3D SDF for NP0332475 (Val-epi-thermoactinoamide A)Mrv2104 02072420002D 51 52 0 0 1 0 999 V2000 8.5737 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 2 0 0 0 0 9 24 2 0 0 0 0 25 2 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 33 39 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 18 48 1 0 0 0 0 48 49 2 0 0 0 0 41 50 2 0 0 0 0 30 51 2 0 0 0 0 M END > <DATABASE_ID> NP0332475 > <DATABASE_NAME> NP-MRD > <SMILES> CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31+,32+/m0/s1 > <INCHI_KEY> UIQRJAVAEKADLA-FZVOEZBPSA-N > <FORMULA> C38H62N6O7 > <MOLECULAR_WEIGHT> 714.949 > <EXACT_MASS> 714.46799836 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 78.63017675726931 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,6S,9R,12S,15R,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone > <JCHEM_LOGP> 4.115536638666666 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.591597773675762 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.458854899907474 > <JCHEM_PKA_STRONGEST_BASIC> -2.9794654535773297 > <JCHEM_POLAR_SURFACE_AREA> 194.82999999999998 > <JCHEM_REFRACTIVITY> 193.99730000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3R,6S,9R,12S,15R,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332475 (Val-epi-thermoactinoamide A)HEADER PROTEIN 07-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-FEB-24 0 HETATM 1 O UNK 0 16.004 10.780 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 14.670 11.550 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 14.670 13.090 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 16.004 13.860 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.338 13.090 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.672 13.860 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.672 15.400 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.005 13.090 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 16.004 15.400 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 14.670 16.170 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 14.670 17.710 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.004 18.480 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.004 20.020 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.338 20.790 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 14.670 20.790 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.337 18.480 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 12.003 17.710 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 10.669 18.480 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.669 20.020 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.336 20.790 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.002 20.020 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.336 22.330 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 13.337 20.020 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 17.338 16.170 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 13.337 10.780 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.337 9.240 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.003 8.470 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.670 8.470 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 12.003 11.550 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 10.669 10.780 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.336 11.550 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 10.780 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.336 8.470 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 8.002 4.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 6.668 6.930 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 9.336 13.090 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 8.002 13.860 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.002 15.400 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.668 16.170 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.668 17.710 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.335 15.400 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.335 13.860 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 9.336 16.170 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 9.336 17.710 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 8.002 18.480 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 6.668 13.090 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.669 9.240 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 4 10 24 CONECT 10 9 11 CONECT 11 10 12 16 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 11 17 23 CONECT 17 16 18 CONECT 18 17 19 48 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 16 CONECT 24 9 CONECT 25 2 26 29 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 25 30 CONECT 30 29 31 51 CONECT 31 30 32 40 CONECT 32 31 33 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 33 CONECT 40 31 41 CONECT 41 40 42 50 CONECT 42 41 43 47 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 CONECT 47 42 48 CONECT 48 47 18 49 CONECT 49 48 CONECT 50 41 CONECT 51 30 MASTER 0 0 0 0 0 0 0 0 51 0 104 0 END SMILES for NP0332475 (Val-epi-thermoactinoamide A)CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C INCHI for NP0332475 (Val-epi-thermoactinoamide A)InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31+,32+/m0/s1 3D Structure for NP0332475 (Val-epi-thermoactinoamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H62N6O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.9490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.46800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,6S,9R,12S,15R,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,6S,9R,12S,15R,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UIQRJAVAEKADLA-FZVOEZBPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |