(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C19H28O — CID 46880046

IUPAC(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CC=C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3-5,14-17,20H,6-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyNPOXXVUZFVQYGT-DYKIIFRCSA-N
MW272.43 g/mol
LogP4.48
Rot. Bonds

About (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46880046) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46880046
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CC=C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3-5,14-17,20H,6-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyNPOXXVUZFVQYGT-DYKIIFRCSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46880046) is (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@]12CC=C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is NPOXXVUZFVQYGT-DYKIIFRCSA-N. The full InChI is InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3-5,14-17,20H,6-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 272.43 g/mol, XLogP of 4.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46880046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).