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Molecule
Diosgenin
CAS: 512-04-9 · C27H42O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 512-04-9
- Molecular Formula
- C27H42O3
- Molecular Mass
- 414.63 g/mol
Identifiers
CAS Registry Number
512-04-9
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-VKROHFNGSA-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-/m1/s1
Names and Synonyms
- Diosgenin Common Name
- Spirost-5-en-3-ol, (3β,25R)- Synonym
- Spirost-5-en-3β-ol, (25R)- Synonym
- 25D-Spirost-5-en-3β-ol Synonym
- Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], spirost-5-en-3-ol deriv. Synonym
- (3β,25R)-Spirost-5-en-3-ol Synonym
- Diosgenin Synonym
- Nitogenin Synonym
- (25R)-Spirost-5-en-3β-ol Synonym
- 25α-Spirost-5-en-3β-ol Synonym
- NSC 33396 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/Diosgenin | 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WQLVFSAGQJTQCK-VKROHFNGSA-N | CAS Common Chemistry |
| Melting Point | 205.5 °C | CAS Common Chemistry |
| Name | Diosgenin | 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...
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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.
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.
