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Molecule
Asiatic Acid
CAS: 464-92-6 · C30H48O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 464-92-6
- Molecular Formula
- C30H48O5
- Molecular Mass
- 488.71 g/mol
Identifiers
CAS Registry Number
464-92-6
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChI Key
JXSVIVRDWWRQRT-UYDOISQJSA-N
InChI
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Names and Synonyms
- Asiatic Acid Common Name
- Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2α,3β,4α)- Synonym
- Urs-12-en-28-oic acid, 2α,3β,23-trihydroxy- Synonym
- Asiatic acid Synonym
- (2α,3β,4α)-2,3,23-Trihydroxyurs-12-en-28-oic acid Synonym
- 2α,3β,23-Trihydroxyurs-12-en-28-oic acid Synonym
- NSC 166063 Synonym
- 2α,23-Dihydroxyursolic acid Synonym
- Dammarolic acid Synonym
- 2α,3β,24-Trihydroxy-12-en-28-ursolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.71 g/mol | CAS Common Chemistry |
| 488.7090000000003 g/mol | RDKit | |
| 488.709 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXSVIVRDWWRQRT-UYDOISQJSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (approx) | CAS Common Chemistry |
| Name | Asiatic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 5.0327000000000055 | RDKit |
| 5.0327 | RDKit | |
| Molar Refractivity | 135.4132 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 488.3501746359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 488.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O5.
