[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol

C18H28O2 — CID 69251055

IUPAC[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
SMILESOC(O)[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O2/c19-17(20)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h7,13-17,19-20H,1-6,8-11H2/t13-,14+,15+,16-,18+/m0/s1
InChIKeyFIVLTMPXNRLATF-VNIVASGNSA-N
MW276.42 g/mol
LogP3.63
Rot. Bonds1

About [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol

[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol (PubChem CID 69251055) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
PubChem CID69251055
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
SMILESOC(O)[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O2/c19-17(20)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h7,13-17,19-20H,1-6,8-11H2/t13-,14+,15+,16-,18+/m0/s1
InChIKeyFIVLTMPXNRLATF-VNIVASGNSA-N
XLogP3.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The IUPAC name of [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol (CID 69251055) is [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol.
What is the SMILES notation for [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The canonical SMILES for [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol is OC(O)[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The InChIKey is FIVLTMPXNRLATF-VNIVASGNSA-N. The full InChI is InChI=1S/C18H28O2/c19-17(20)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h7,13-17,19-20H,1-6,8-11H2/t13-,14+,15+,16-,18+/m0/s1.
What are the key properties of [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol has a molecular weight of 276.42 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol is sourced from PubChem (CID 69251055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).