(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

C19H28O2 — CID 66708611

IUPAC(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=CC(O)CC1CCC1=C2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-13,15,17,20-21H,3-6,8,10-11H2,1-2H3/t12?,13?,15-,17?,18-,19-/m0/s1
InChIKeyZDRFAAGVONFDPW-ZTVSHSGBSA-N
MW288.43 g/mol
LogP3.59
Rot. Bonds

About (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 66708611) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID66708611
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=CC(O)CC1CCC1=C2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-13,15,17,20-21H,3-6,8,10-11H2,1-2H3/t12?,13?,15-,17?,18-,19-/m0/s1
InChIKeyZDRFAAGVONFDPW-ZTVSHSGBSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3R,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 67055749
(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
[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate
CID 66707999
(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,14R)-17-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707950
(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
CID 123565276
(3R,5S,7S,10R,13S,14R,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708167
(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708208
(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708615
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(3R,5R,7S,9R,10R,13S,17S)-7-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708863
(3R,5S,7S,9R,10R,13S,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708249

Frequently Asked Questions

What is the IUPAC name of (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (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) is (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C=CC(O)CC1CCC1=C2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ZDRFAAGVONFDPW-ZTVSHSGBSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-13,15,17,20-21H,3-6,8,10-11H2,1-2H3/t12?,13?,15-,17?,18-,19-/m0/s1.
What are the key properties of (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 288.43 g/mol, XLogP of 3.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 66708611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).