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Molecule
Hederagenin
CAS: 465-99-6 · C30H48O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 465-99-6
- Molecular Formula
- C30H48O4
- Molecular Mass
- 472.71 g/mol
Identifiers
CAS Registry Number
465-99-6
SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
PGOYMURMZNDHNS-MYPRUECHSA-N
InChI
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Names and Synonyms
- Hederagenin Common Name
- Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3β,4α)- Synonym
- Olean-12-en-28-oic acid, 3β,23-dihydroxy- Synonym
- (3β,4α)-3,23-Dihydroxyolean-12-en-28-oic acid Synonym
- Caulosapogenin Synonym
- Hederagenin Synonym
- Hederagenol Synonym
- Astrantiagenin E Synonym
- Hederagenic acid Synonym
- NSC 24954 Synonym
- Hederagenine Synonym
- 3β,23-Dihydroxyolean-12-en-28-oic acid Synonym
- Helexin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.71 g/mol | CAS Common Chemistry |
| 472.7100000000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hederagenin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGOYMURMZNDHNS-MYPRUECHSA-N | CAS Common Chemistry |
| Melting Point | 325 °C | CAS Common Chemistry |
| Name | Hederagenin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 6.206000000000008 | RDKit |
| 6.206 | RDKit | |
| Molar Refractivity | 134.0934 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 472.35526001599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 472.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O4.
