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Molecule
Gitogenin
CAS: 511-96-6 · C27H44O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 511-96-6
- Molecular Formula
- C27H44O4
- Molecular Mass
- 432.65 g/mol
Identifiers
CAS Registry Number
511-96-6
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
FWCXELAAYFYCSR-RYKNUXCGSA-N
InChI
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Gitogenin Common Name
- Spirostan-2,3-diol, (2α,3β,5α,25R)- Synonym
- Gitogenin Synonym
- 5α-Spirostan-2α,3β-diol, (25R)- Synonym
- (2α,3β,5α,25R)-Spirostan-2,3-diol Synonym
- (25R)-5α-Spirostan-2α,3β-diol Synonym
- Digin Synonym
- 5α,25D-Spirostan-2α,3β-diol Synonym
- 2α-Hydroxytigogenin Synonym
- NSC 147752 Synonym
- (2a,3b,5a,25R)-Spirostan-2,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.65 g/mol | CAS Common Chemistry |
| 432.6450000000002 g/mol | RDKit | |
| 432.645 g/mol | RDKit | |
| Canonical SMILES | OC1CC2CCC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWCXELAAYFYCSR-RYKNUXCGSA-N | CAS Common Chemistry |
| Melting Point | 266-268 °C | CAS Common Chemistry |
| Name | Gitogenin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 4.764600000000005 | RDKit |
| 4.7646 | RDKit | |
| Molar Refractivity | 119.11460000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 432.323959888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 432.65 g/mol. Edit any field — others recompute live.
