3-Epiaphidicolin

HCID 336497

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Basic information

CAS: 52645-92-8
Standard SMILES: C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3CC12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-ZJBZKFICSA-N
Molecular formula: C20H34O4
Average molar mass: 338.5 g/mol
Monoisotopic mass: 338.24570956

Names & identifiers

Preferred name: 3-Epiaphidicolin
IUPAC: (2S,5S,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol

Names & synonyms

3-Epiaphidicolin52645-92-8(2S,5S,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diolDTXSID00319821(2S,5S,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo(10.3.1.01,10.02,7)hexadecane-5,13-diolRefChem:93763DTXCID60270944APHIDICOLIN, 3-EPI-NSC-351140(3S,4R,4aR,6aS,8R,9R,11bS)-4,9-Bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol

Database identifiers

CAS: 52645-92-8
PubChem CID: 336497
DTXSID: DTXSID00319821

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 524

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