2-[(3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid
Basic information
- CAS
102818-56-4- Standard SMILES
C=C(C(=O)O)C1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
MQKWYZOQVYYVSK-LOSASGFXSA-N- Molecular formula
- C30H48O3
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.36034539
Names & identifiers
- Preferred name
- 2-[(3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid
- IUPAC
- 2-[(3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid
Names & synonyms
6-Hydroxyhop-22(30)-en-29-oic acid2-[(3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acidDTXSID20908054(21xi)-6alpha-Hydroxyhop-22(30)-en-29-oic acid
Database identifiers
- CAS
102818-56-4- PubChem CID
- 128202
- DTXSID
DTXSID20908054
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 861
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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