28-O-benzyldihydrobetulinic acid
Basic information
- Standard SMILES
CC(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
MJIRTFHPZNWMSF-LYOFKBFXSA-N- Molecular formula
- C37H56O3
- Average molar mass
- 548.8 g/mol
- Monoisotopic mass
- 548.42294564
Names & identifiers
- Preferred name
- 28-O-benzyldihydrobetulinic acid
- IUPAC
- benzyl (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Names & synonyms
28-O-benzyldihydrobetulinic acidSCHEMBL9108438CHEMBL2234820MJIRTFHPZNWMSF-LYOFKBFXSA-N(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-benzyl 9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysene-3a-carboxylatebenzyl (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Database identifiers
- PubChem CID
- 467401
- ChEMBL
CHEMBL2234820
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 964
Related reactions
2 records
Compound notes
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