![(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5,6-Dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene](/api/spectrum/5sA6OOxChxP/structure.png?h=300&w=458 "(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5,6-Dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene")
| SpectraBase Compound ID | AxYVVX1fVDH |
|---|---|
| InChI | InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30-7)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27H,8-9,11-18H2,1-7H3 |
| InChIKey | AVIAVCZUGQDYFE-UHFFFAOYSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C29H50O |
| Exact Mass | 414.386166 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5sA6OOxChxP |
|---|---|
| Name | (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5,6-Dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.386166229 u |
| Formula | C29H50O |
| InChI | InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30-7)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27H,8-9,11-18H2,1-7H3 |
| InChIKey | AVIAVCZUGQDYFE-UHFFFAOYSA-N |
| Molecular Weight | 414.718 g/mol |
| SMILES | C1(CCC2(C(C1)=CCC1C2CCC2(C1CCC2C(CCC(C)C(C)C)C)C)C)OC |