(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H40F3NO — CID 169312062

IUPAC(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCc1cccc(C(F)(F)F)n1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40F3NO/c1-18(7-9-20-5-4-6-26(33-20)29(30,31)32)23-11-12-24-22-10-8-19-17-21(34)13-15-27(19,2)25(22)14-16-28(23,24)3/h4-6,8,18,21-25,34H,7,9-17H2,1-3H3/t18-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyYYZFCOYLYXBXHS-JBZGATTQSA-N
MW475.64 g/mol
LogP7.61
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312062) has the molecular formula C29H40F3NO and a molecular weight of 475.64 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169312062
Molecular FormulaC29H40F3NO
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCc1cccc(C(F)(F)F)n1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40F3NO/c1-18(7-9-20-5-4-6-26(33-20)29(30,31)32)23-11-12-24-22-10-8-19-17-21(34)13-15-27(19,2)25(22)14-16-28(23,24)3/h4-6,8,18,21-25,34H,7,9-17H2,1-3H3/t18-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyYYZFCOYLYXBXHS-JBZGATTQSA-N
XLogP7.61
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312062) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCc1cccc(C(F)(F)F)n1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YYZFCOYLYXBXHS-JBZGATTQSA-N. The full InChI is InChI=1S/C29H40F3NO/c1-18(7-9-20-5-4-6-26(33-20)29(30,31)32)23-11-12-24-22-10-8-19-17-21(34)13-15-27(19,2)25(22)14-16-28(23,24)3/h4-6,8,18,21-25,34H,7,9-17H2,1-3H3/t18-,21+,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 475.64 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169312062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).