Olean-12-ene-3,29-diol

HCID 201783

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Basic information

CAS: 6813-59-8
Standard SMILES: CC1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIKey: OYONPFUYHNGECE-BIWTVBKBSA-N
Molecular formula: C30H50O2
Average molar mass: 442.7 g/mol
Monoisotopic mass: 442.38108083

Names & identifiers

Preferred name: Olean-12-ene-3,29-diol
IUPAC: (3S,6aR,6bS,8aS,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Names & synonyms

Olean-12-ene-3,29-diolDTXSID80987603RefChem:1093860DTXCID3014147626813-59-8beta-Amyrin, 30-hydroxy-Olean-12-ene-3-beta,30-diol(3-beta,20-beta)-Olean-12-ene-3,29-diolOlean-12-ene-3,29-diol, (3-beta,20-beta)-(5xi)-18alpha-Olean-12-ene-3beta,29-diol

Database identifiers

CAS: 6813-59-8
PubChem CID: 201783
DTXSID: DTXSID80987603

Properties

Computed structural properties

XLogP: 7.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 32
Formal charge: 0
Complexity: 814

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