(1S,2S,3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-1,2,3-trihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
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Basic information
- CAS
3547-39-5- Standard SMILES
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12- InChIKey
QDTJAFTWHJKWGA-DLTSRDHUSA-N- Molecular formula
- C30H48O5
- Average molar mass
- 488.7 g/mol
- Monoisotopic mass
- 488.35017463
Names & identifiers
- Preferred name
- (1S,2S,3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-1,2,3-trihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
- IUPAC
- (1S,2S,3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-1,2,3-trihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
- English name
- 1β,2β,3β-Trihydroxyurs-12-en-23-oic acid
- Molecular formula
- C30H48O5
- Molecular weight
- 488.69912
Names & synonyms
SCHEMBL5971576Commic acid E1β,2β,3β-Trihydroxyurs-12-en-23-oic acidUrs-12-en-23-oic acid, 1β,2β,3β-trihydroxy- (7CI,8CI)
Database identifiers
- CAS
3547-39-5- PubChem CID
- 69624464
- Nikkaji
- J126.660H
Properties
Computed structural propertiesFilling in
- XLogP
- 6.3
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 945
Physicochemical properties
- Boiling point
- 588.8 · 588.8±50.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 4.15 · 4.15±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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