Back to Search
Molecule
(+)-Hecogenin
CAS: 467-55-0 · C27H42O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 467-55-0
- Molecular Formula
- C27H42O4
- Molecular Mass
- 430.63 g/mol
Identifiers
CAS Registry Number
467-55-0
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChI Key
QOLRLLFJMZLYQJ-LOBDNJQFSA-N
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
Names and Synonyms
- (+)-Hecogenin Common Name
- Spirostan-12-one, 3-hydroxy-, (3β,5α,25R)- Synonym
- 5α-Spirostan-12-one, 3β-hydroxy-, (25R)- Synonym
- 5α,25D-Spirostan-12-one, 3β-hydroxy- Synonym
- (3β,5α,25R)-3-Hydroxyspirostan-12-one Synonym
- Hecogenin Synonym
- Hocogenin Synonym
- (25R)-3β-Hydroxy-5α-spirostan-12-one Synonym
- 12-Oxotigogenin Synonym
- Gekogenin Synonym
- (+)-Hecogenin Synonym
- NSC 115921 Synonym
- Hekogenin Synonym
- 25(R)-3β-Hydroxyspirostan-12-one Synonym
- 3β-Hydroxy-5α-hecogenin Synonym
- (25R)-3b-Hydroxy-5a-spirostan-12-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.63 g/mol | CAS Common Chemistry |
| 430.62900000000025 g/mol | RDKit | |
| 430.629 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2C(CCC3CC(O)CCC32C)C4CC5OC6(OCC(C)CC6)C(C)C5C14C | CAS Common Chemistry |
| InChI | InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QOLRLLFJMZLYQJ-LOBDNJQFSA-N | CAS Common Chemistry |
| Melting Point | 266.5 °C | CAS Common Chemistry |
| Name | (+)-Hecogenin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.76 Ų | RDKit |
| LogP | 4.972800000000005 | RDKit |
| 4.9728 | RDKit | |
| Molar Refractivity | 118.11480000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.963 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 430.30830982399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 430.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H42O4.
