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Molecule
(3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-Dihydroxy-10,13-Dimethyl-17H-Dicyclopropa[6,7:15,16]Cyclopenta[A]Phenanthren-17-One
CAS: 82543-16-6 · C21H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82543-16-6
- Molecular Formula
- C21H30O3
- Molecular Mass
- 330.47 g/mol
Identifiers
CAS Registry Number
82543-16-6
SMILES
C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O
InChI Key
GWUFXQIQXPASJU-VJWUOOCFSA-N
InChI
InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,16+,17-,19-,20+,21+/m0/s1
Names and Synonyms
- (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-Dihydroxy-10,13-Dimethyl-17H-Dicyclopropa[6,7:15,16]Cyclopenta[A]Phenanthren-17-One Synonym
- 17H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one, octadecahydro-3,5-dihydroxy-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)- Synonym
- 17H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one, octadecahydro-3,5-dihydroxy-10,13-dimethyl-, [3S-(3α,5α,6β,7β,8α,9β,10α,13α,14β,15β,16β)]- Synonym
- (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-dihydroxy-10,13-dimethyl-17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one Synonym
- 6β,7β;15β,16β-Dimethylene-3β,5β-dihydroxyandostan-17-one Synonym
- 3β,5β-Dihydroxy-6β,7β;15β,16β-dimethylene-5β-androst-17-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.47 g/mol | CAS Common Chemistry |
| 330.468 g/mol | RDKit | |
| Canonical SMILES | O=C1C2CC2C3C4C5CC5C6(O)CC(O)CCC6(C)C4CCC13C | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,16+,17-,19-,20+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWUFXQIQXPASJU-VJWUOOCFSA-N | CAS Common Chemistry |
| Name | (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-dihydroxy-10,13-dimethyl-17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.785800000000001 | RDKit |
| 2.7858 | RDKit | |
| Molar Refractivity | 88.92660000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 330.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 330.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O3.
