(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide

C32H47F3N2O4S — CID 122664833

IUPAC(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)nc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C32H47F3N2O4S/c1-5-21-18-23-26-12-11-24(31(26,4)17-15-27(23)30(3)16-7-6-8-25(21)30)20(2)9-13-28(38)37-42(39,40)22-10-14-29(36-19-22)41-32(33,34)35/h10,14,19-21,23-27H,5-9,11-13,15-18H2,1-4H3,(H,37,38)/t20-,21+,23?,24-,25+,26?,27?,30+,31-/m1/s1
InChIKeyZUZMOYZEZMWBKI-XVSPJAGCSA-N
MW612.80 g/mol
LogP7.89
Rot. Bonds8

About (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide

(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide (PubChem CID 122664833) has the molecular formula C32H47F3N2O4S and a molecular weight of 612.80 g/mol. Its IUPAC name is (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide.

Molecular Properties

Compound Name(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide
PubChem CID122664833
Molecular FormulaC32H47F3N2O4S
Molecular Weight612.80 g/mol
Exact Mass612.32
IUPAC Name(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)nc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C32H47F3N2O4S/c1-5-21-18-23-26-12-11-24(31(26,4)17-15-27(23)30(3)16-7-6-8-25(21)30)20(2)9-13-28(38)37-42(39,40)22-10-14-29(36-19-22)41-32(33,34)35/h10,14,19-21,23-27H,5-9,11-13,15-18H2,1-4H3,(H,37,38)/t20-,21+,23?,24-,25+,26?,27?,30+,31-/m1/s1
InChIKeyZUZMOYZEZMWBKI-XVSPJAGCSA-N
XLogP7.89
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide?
The IUPAC name of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide (CID 122664833) is (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide.
What is the SMILES notation for (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide?
The canonical SMILES for (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)nc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide?
The InChIKey is ZUZMOYZEZMWBKI-XVSPJAGCSA-N. The full InChI is InChI=1S/C32H47F3N2O4S/c1-5-21-18-23-26-12-11-24(31(26,4)17-15-27(23)30(3)16-7-6-8-25(21)30)20(2)9-13-28(38)37-42(39,40)22-10-14-29(36-19-22)41-32(33,34)35/h10,14,19-21,23-27H,5-9,11-13,15-18H2,1-4H3,(H,37,38)/t20-,21+,23?,24-,25+,26?,27?,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide?
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide has a molecular weight of 612.80 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonyl]pentanamide is sourced from PubChem (CID 122664833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).