(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

C19H28O2 — CID 11551008

IUPAC(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=C[C@H](O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@H]2O
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/h7,9,11,13-17,20-21H,3-6,8,10H2,1-2H3/t13-,14?,15?,16?,17+,18-,19-/m0/s1
InChIKeyCNCCUWWNXBUIDS-SEYXXHSHSA-N
MW288.43 g/mol
LogP3.45
Rot. Bonds

About (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11551008) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID11551008
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=C[C@H](O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@H]2O
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/h7,9,11,13-17,20-21H,3-6,8,10H2,1-2H3/t13-,14?,15?,16?,17+,18-,19-/m0/s1
InChIKeyCNCCUWWNXBUIDS-SEYXXHSHSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 90954980
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 68997048
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione
CID 15929047
(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 154342588
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane
CID 160879423
(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
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708514
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 11551008) is (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C=C[C@H](O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@H]2O.
What is the InChIKey of (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CNCCUWWNXBUIDS-SEYXXHSHSA-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/h7,9,11,13-17,20-21H,3-6,8,10H2,1-2H3/t13-,14?,15?,16?,17+,18-,19-/m0/s1.
What are the key properties of (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 288.43 g/mol, XLogP of 3.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11551008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).