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Molecule
Yamogenin
CAS: 512-06-1 · C27H42O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 512-06-1
- Molecular Formula
- C27H42O3
- Molecular Mass
- 414.63 g/mol
Identifiers
CAS Registry Number
512-06-1
SMILES
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
WQLVFSAGQJTQCK-CAKNJAFZSA-N
InChI
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
Names and Synonyms
- Yamogenin Common Name
- Spirost-5-en-3-ol, (3β,25S)- Synonym
- Spirost-5-en-3β-ol, (25S)- Synonym
- Neodiosgenin Synonym
- (3β,25S)-Spirost-5-en-3-ol Synonym
- Yamogenin Synonym
- Jamogenin Synonym
- NSC 226132 Synonym
- (22R,25S)-(20α)-Spirost-5-en-3β-ol Synonym
- 25-epi-Diosgenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.63 g/mol | CAS Common Chemistry |
| 414.6300000000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Yamogenin | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WQLVFSAGQJTQCK-CAKNJAFZSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | Yamogenin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 5.713900000000006 | RDKit |
| 5.7139 | RDKit | |
| Molar Refractivity | 117.70080000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9259 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 414.31339520399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 414.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H42O3.
