(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol

C19H28O2 — CID 67055728

IUPAC(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CCCC=C1CC(O)C1=C2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h5,13,15-16,20-21H,3-4,6-11H2,1-2H3/t13-,15?,16?,18-,19-/m0/s1
InChIKeyVWOLIYHESKNDFK-UMQHXTMNSA-N
MW288.43 g/mol
LogP3.74
Rot. Bonds

About (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol

(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol (PubChem CID 67055728) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol.

Molecular Properties

Compound Name(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
PubChem CID67055728
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CCCC=C1CC(O)C1=C2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h5,13,15-16,20-21H,3-4,6-11H2,1-2H3/t13-,15?,16?,18-,19-/m0/s1
InChIKeyVWOLIYHESKNDFK-UMQHXTMNSA-N
XLogP3.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol with MolForge

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Related Compounds

(10S,13S,14S)-17-amino-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7,17-diol
CID 66707942
(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708304
(3S,7S,10S,13S,14S,17S)-7-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708374
(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69396883
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
CID 14262022
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 140995893
(10R,13S,14S)-7-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66707778
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 6431163
(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708611
ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate
CID 141003439

Frequently Asked Questions

What is the IUPAC name of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
The IUPAC name of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol (CID 67055728) is (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol.
What is the SMILES notation for (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
The canonical SMILES for (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol is C[C@]12CCCC=C1CC(O)C1=C2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
The InChIKey is VWOLIYHESKNDFK-UMQHXTMNSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h5,13,15-16,20-21H,3-4,6-11H2,1-2H3/t13-,15?,16?,18-,19-/m0/s1.
What are the key properties of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol has a molecular weight of 288.43 g/mol, XLogP of 3.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol is sourced from PubChem (CID 67055728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).