(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C26H40F6 — CID 91258785

IUPAC(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C(C(F)(F)F)CC(C(F)(F)F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40F6/c1-5-6-15(2)18-9-10-19-17-7-8-21-22(26(30,31)32)13-16(25(27,28)29)14-24(21,4)20(17)11-12-23(18,19)3/h15-22H,5-14H2,1-4H3/t15-,16?,17+,18-,19+,20+,21?,22?,23-,24-/m1/s1
InChIKeyDLOLXTZBPIGHEZ-SXRAMGLWSA-N
MW466.59 g/mol
LogP9.05
Rot. Bonds3

About (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 91258785) has the molecular formula C26H40F6 and a molecular weight of 466.59 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID91258785
Molecular FormulaC26H40F6
Molecular Weight466.59 g/mol
Exact Mass466.30
IUPAC Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C(C(F)(F)F)CC(C(F)(F)F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40F6/c1-5-6-15(2)18-9-10-19-17-7-8-21-22(26(30,31)32)13-16(25(27,28)29)14-24(21,4)20(17)11-12-23(18,19)3/h15-22H,5-14H2,1-4H3/t15-,16?,17+,18-,19+,20+,21?,22?,23-,24-/m1/s1
InChIKeyDLOLXTZBPIGHEZ-SXRAMGLWSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 91258785) is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C(C(F)(F)F)CC(C(F)(F)F)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DLOLXTZBPIGHEZ-SXRAMGLWSA-N. The full InChI is InChI=1S/C26H40F6/c1-5-6-15(2)18-9-10-19-17-7-8-21-22(26(30,31)32)13-16(25(27,28)29)14-24(21,4)20(17)11-12-23(18,19)3/h15-22H,5-14H2,1-4H3/t15-,16?,17+,18-,19+,20+,21?,22?,23-,24-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 466.59 g/mol, XLogP of 9.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 91258785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).