4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide

C27H42F3NO3 — CID 142489059

IUPAC4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC(CCC(=O)NCC(F)(F)F)C1CCC2C3C[C@H](O)[C@]4(C)CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H42F3NO3/c1-16(5-8-23(34)31-15-27(28,29)30)19-6-7-20-18-13-22(33)26(4)14-17(32)9-12-25(26,3)21(18)10-11-24(19,20)2/h16,18-22,33H,5-15H2,1-4H3,(H,31,34)/t16?,18?,19?,20?,21?,22-,24?,25?,26-/m0/s1
InChIKeyVWDGXGLLFREGMO-VVCMSJBSSA-N
MW485.63 g/mol
LogP5.67
Rot. Bonds5

About 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide

4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 142489059) has the molecular formula C27H42F3NO3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID142489059
Molecular FormulaC27H42F3NO3
Molecular Weight485.63 g/mol
Exact Mass485.31
IUPAC Name4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC(CCC(=O)NCC(F)(F)F)C1CCC2C3C[C@H](O)[C@]4(C)CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H42F3NO3/c1-16(5-8-23(34)31-15-27(28,29)30)19-6-7-20-18-13-22(33)26(4)14-17(32)9-12-25(26,3)21(18)10-11-24(19,20)2/h16,18-22,33H,5-15H2,1-4H3,(H,31,34)/t16?,18?,19?,20?,21?,22-,24?,25?,26-/m0/s1
InChIKeyVWDGXGLLFREGMO-VVCMSJBSSA-N
XLogP5.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide with MolForge

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Related Compounds

methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate
CID 90829571
(4R)-4-[(5S,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283931
4-[(3R,5R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(fluoromethyl)pentanamide
CID 10202557
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101372233
2-[4-[(10R,13R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]acetic acid
CID 146156892
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2-oxo-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54394111
N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane
CID 142025722
(4S)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 166754840
methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434169
4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]pentanamide
CID 91345646

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide (CID 142489059) is 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide is CC(CCC(=O)NCC(F)(F)F)C1CCC2C3C[C@H](O)[C@]4(C)CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is VWDGXGLLFREGMO-VVCMSJBSSA-N. The full InChI is InChI=1S/C27H42F3NO3/c1-16(5-8-23(34)31-15-27(28,29)30)19-6-7-20-18-13-22(33)26(4)14-17(32)9-12-25(26,3)21(18)10-11-24(19,20)2/h16,18-22,33H,5-15H2,1-4H3,(H,31,34)/t16?,18?,19?,20?,21?,22-,24?,25?,26-/m0/s1.
What are the key properties of 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide?
4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 485.63 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S)-6-hydroxy-5,10,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 142489059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).