(5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H45F3O2 — CID 167490207

IUPAC(5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)CCCC(C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C)C(F)(F)F
InChIInChI=1S/C27H45F3O2/c1-24(2,32)13-5-6-23(27(28,29)30)22-10-9-20-19-8-7-17-16-18(31)11-14-25(17,3)21(19)12-15-26(20,22)4/h17-23,31-32H,5-16H2,1-4H3/t17-,18?,19?,20?,21?,22?,23?,25?,26?/m0/s1
InChIKeyIXCYNXZVOIHCOF-WEDNOBLXSA-N
MW458.65 g/mol
LogP7.13
Rot. Bonds5

About (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167490207) has the molecular formula C27H45F3O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID167490207
Molecular FormulaC27H45F3O2
Molecular Weight458.65 g/mol
Exact Mass458.34
IUPAC Name(5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)CCCC(C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C)C(F)(F)F
InChIInChI=1S/C27H45F3O2/c1-24(2,32)13-5-6-23(27(28,29)30)22-10-9-20-19-8-7-17-16-18(31)11-14-25(17,3)21(19)12-15-26(20,22)4/h17-23,31-32H,5-16H2,1-4H3/t17-,18?,19?,20?,21?,22?,23?,25?,26?/m0/s1
InChIKeyIXCYNXZVOIHCOF-WEDNOBLXSA-N
XLogP7.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853
17-(5-hydroxy-5-methylhexan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78091681
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-fluoro-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 13051560
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 13051562
(3S,5S,8R,9S,10S,13R,14S,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]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-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]phenanthren-3-ol
CID 70575638
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4530977
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]phenanthren-3-ol
CID 70792447
(3R,5S)-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]phenanthren-3-ol
CID 45044206
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852

Frequently Asked Questions

What is the IUPAC name of (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167490207) is (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(O)CCCC(C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CCC21C)C(F)(F)F.
What is the InChIKey of (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is IXCYNXZVOIHCOF-WEDNOBLXSA-N. The full InChI is InChI=1S/C27H45F3O2/c1-24(2,32)13-5-6-23(27(28,29)30)22-10-9-20-19-8-7-17-16-18(31)11-14-25(17,3)21(19)12-15-26(20,22)4/h17-23,31-32H,5-16H2,1-4H3/t17-,18?,19?,20?,21?,22?,23?,25?,26?/m0/s1.
What are the key properties of (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 458.65 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10,13-dimethyl-17-(1,1,1-trifluoro-6-hydroxy-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167490207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).