Record Information |
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Version | 1.0 |
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Created at | 2023-08-01 08:20:31 UTC |
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Updated at | 2024-04-19 09:50:17 UTC |
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NP-MRD ID | NP0331747 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane |
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Description | Not Available |
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Structure | [H][C@]12[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)C(C)=O InChI=1S/C28H36O7/c1-16(29)20-11-14-28(34)26(20,3)23(35-24(32)17-7-5-4-6-8-17)21(31)22-25(2)12-10-19(30)15-18(25)9-13-27(22,28)33/h4-9,19-23,30-31,33-34H,10-15H2,1-3H3/t19-,20+,21-,22+,23+,25-,26-,27-,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H36O7 |
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Average Mass | 484.5890 Da |
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Monoisotopic Mass | 484.24610 Da |
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IUPAC Name | (1S,3aS,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoate |
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Traditional Name | (1S,3aS,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-11-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)C(C)=O |
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InChI Identifier | InChI=1S/C28H36O7/c1-16(29)20-11-14-28(34)26(20,3)23(35-24(32)17-7-5-4-6-8-17)21(31)22-25(2)12-10-19(30)15-18(25)9-13-27(22,28)33/h4-9,19-23,30-31,33-34H,10-15H2,1-3H3/t19-,20+,21-,22+,23+,25-,26-,27-,28-/m0/s1 |
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InChI Key | CXOUGNSVJPEZJJ-TVBWSMEMSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.132470967 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.623333341 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.132470967 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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