(5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol

C18H28O — CID 154489096

IUPAC(5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
SMILESCC1C[C@H]2CCC3=C4CCCC[C@]4(O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C18H28O/c1-12-10-13-5-6-15-14(16(13)11-12)7-9-18(19)8-3-2-4-17(15)18/h12-14,16,19H,2-11H2,1H3/t12?,13-,14-,16-,18+/m1/s1
InChIKeyQSFPLWAZUZODIA-ONCACHKXSA-N
MW260.42 g/mol
LogP4.45
Rot. Bonds

About (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol

(5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol (PubChem CID 154489096) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
PubChem CID154489096
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
SMILESCC1C[C@H]2CCC3=C4CCCC[C@]4(O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C18H28O/c1-12-10-13-5-6-15-14(16(13)11-12)7-9-18(19)8-3-2-4-17(15)18/h12-14,16,19H,2-11H2,1H3/t12?,13-,14-,16-,18+/m1/s1
InChIKeyQSFPLWAZUZODIA-ONCACHKXSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The IUPAC name of (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol (CID 154489096) is (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol is CC1C[C@H]2CCC3=C4CCCC[C@]4(O)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The InChIKey is QSFPLWAZUZODIA-ONCACHKXSA-N. The full InChI is InChI=1S/C18H28O/c1-12-10-13-5-6-15-14(16(13)11-12)7-9-18(19)8-3-2-4-17(15)18/h12-14,16,19H,2-11H2,1H3/t12?,13-,14-,16-,18+/m1/s1.
What are the key properties of (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
(5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol has a molecular weight of 260.42 g/mol, XLogP of 4.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,13R,14R)-16-methyl-1,2,3,4,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 154489096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).