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

C27H43F3N2O5S — CID 91345646

IUPAC4-(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
SMILESCC(CCC(=O)NCC(=O)NS(=O)(=O)C(F)(F)F)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H43F3N2O5S/c1-16(4-9-23(34)31-15-24(35)32-38(36,37)27(28,29)30)20-7-8-21-19-6-5-17-14-18(33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,33H,4-15H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyZWFICVQWDZKKDJ-UHFFFAOYSA-N
MW564.71 g/mol
LogP4.50
Rot. Bonds7

About 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

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 (PubChem CID 91345646) has the molecular formula C27H43F3N2O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID91345646
Molecular FormulaC27H43F3N2O5S
Molecular Weight564.71 g/mol
Exact Mass564.28
IUPAC Name4-(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
SMILESCC(CCC(=O)NCC(=O)NS(=O)(=O)C(F)(F)F)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H43F3N2O5S/c1-16(4-9-23(34)31-15-24(35)32-38(36,37)27(28,29)30)20-7-8-21-19-6-5-17-14-18(33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,33H,4-15H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyZWFICVQWDZKKDJ-UHFFFAOYSA-N
XLogP4.50
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[4-[(3R,8R,9S,10S,13R,14S,17R)-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]pentanoylamino]acetic acid
CID 10433018
(4R)-4-[(3R,10S,13R,17R)-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-oxopropyl)pentanamide
CID 130209589
1-[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)pentanoylamino]propane-2-sulfonic acid
CID 172517628
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-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]pentanoyl]amino]ethanesulfonic acid
CID 124914663
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 71464043
Taurolithocholic acid sodium salt
CID 6331437
sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 54608445
sodium 2-[[(4R)-4-[(3R,5R,10S,13R,17R)-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]pentanoyl]amino]ethanesulfonate
CID 71464042
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(=O)NCC(=O)NS(=O)(=O)C(F)(F)F)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is ZWFICVQWDZKKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F3N2O5S/c1-16(4-9-23(34)31-15-24(35)32-38(36,37)27(28,29)30)20-7-8-21-19-6-5-17-14-18(33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,33H,4-15H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 564.71 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91345646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).