(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C29H42O2 — CID 11878713

IUPAC(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](Oc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C29H42O2/c1-27(2,3)31-22-15-17-28(4)20(19-22)11-12-23-24-13-14-26(29(24,5)18-16-25(23)28)30-21-9-7-6-8-10-21/h6-11,22-26H,12-19H2,1-5H3/t22-,23+,24-,25+,26-,28-,29+/m0/s1
InChIKeyQGVHXFRFMBIZJE-WWKBPAFRSA-N
MW422.65 g/mol
LogP7.58
Rot. Bonds3

About (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 11878713) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID11878713
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](Oc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C29H42O2/c1-27(2,3)31-22-15-17-28(4)20(19-22)11-12-23-24-13-14-26(29(24,5)18-16-25(23)28)30-21-9-7-6-8-10-21/h6-11,22-26H,12-19H2,1-5H3/t22-,23+,24-,25+,26-,28-,29+/m0/s1
InChIKeyQGVHXFRFMBIZJE-WWKBPAFRSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124822300
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99566781
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 134896070
[(10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91749391
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 124897789
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine
CID 157283877

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 11878713) is (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](Oc4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is QGVHXFRFMBIZJE-WWKBPAFRSA-N. The full InChI is InChI=1S/C29H42O2/c1-27(2,3)31-22-15-17-28(4)20(19-22)11-12-23-24-13-14-26(29(24,5)18-16-25(23)28)30-21-9-7-6-8-10-21/h6-11,22-26H,12-19H2,1-5H3/t22-,23+,24-,25+,26-,28-,29+/m0/s1.
What are the key properties of (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 422.65 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 11878713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).