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

C27H45F3 — CID 137455564

IUPAC10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@H](CCC(C)(C)C(F)(F)F)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C27H45F3/c1-18(13-16-24(2,3)27(28,29)30)21-11-12-22-20-10-9-19-8-6-7-15-25(19,4)23(20)14-17-26(21,22)5/h18-23H,6-17H2,1-5H3/t18-,19?,20?,21?,22?,23?,25?,26?/m1/s1
InChIKeyJTKRIMUAYMWCFO-IBOGZNSKSA-N
MW426.65 g/mol
LogP9.04
Rot. Bonds4

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

10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 137455564) has the molecular formula C27H45F3 and a molecular weight of 426.65 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID137455564
Molecular FormulaC27H45F3
Molecular Weight426.65 g/mol
Exact Mass426.35
IUPAC Name10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@H](CCC(C)(C)C(F)(F)F)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C27H45F3/c1-18(13-16-24(2,3)27(28,29)30)21-11-12-22-20-10-9-19-8-6-7-15-25(19,4)23(20)14-17-26(21,22)5/h18-23H,6-17H2,1-5H3/t18-,19?,20?,21?,22?,23?,25?,26?/m1/s1
InChIKeyJTKRIMUAYMWCFO-IBOGZNSKSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-ol
CID 141445319
(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
CID 142116135
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6857460
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(8R,9S,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101017203
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
CID 144664040

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 137455564) is 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-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 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@H](CCC(C)(C)C(F)(F)F)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.
What is the InChIKey of 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is JTKRIMUAYMWCFO-IBOGZNSKSA-N. The full InChI is InChI=1S/C27H45F3/c1-18(13-16-24(2,3)27(28,29)30)21-11-12-22-20-10-9-19-8-6-7-15-25(19,4)23(20)14-17-26(21,22)5/h18-23H,6-17H2,1-5H3/t18-,19?,20?,21?,22?,23?,25?,26?/m1/s1.
What are the key properties of 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 426.65 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 137455564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).