(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-(4-methoxyphenyl)sulfonylpentanamide

C33H51NO4S — CID 122664870

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-(4-methoxyphenyl)sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H51NO4S/c1-6-23-21-26-29-16-15-27(33(29,4)20-18-30(26)32(3)19-8-7-9-28(23)32)22(2)10-17-31(35)34-39(36,37)25-13-11-24(38-5)12-14-25/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3,(H,34,35)/t22-,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1
InChIKeyCDKUWTYDAQQOPF-AYYWEERUSA-N
MW557.84 g/mol
LogP7.60
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-(4-methoxyphenyl)sulfonylpentanamide

(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-(4-methoxyphenyl)sulfonylpentanamide (PubChem CID 122664870) has the molecular formula C33H51NO4S and a molecular weight of 557.84 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-(4-methoxyphenyl)sulfonylpentanamide.

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-(4-methoxyphenyl)sulfonylpentanamide
PubChem CID122664870
Molecular FormulaC33H51NO4S
Molecular Weight557.84 g/mol
Exact Mass557.35
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-(4-methoxyphenyl)sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H51NO4S/c1-6-23-21-26-29-16-15-27(33(29,4)20-18-30(26)32(3)19-8-7-9-28(23)32)22(2)10-17-31(35)34-39(36,37)25-13-11-24(38-5)12-14-25/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3,(H,34,35)/t22-,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1
InChIKeyCDKUWTYDAQQOPF-AYYWEERUSA-N
XLogP7.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)sulfonylpentanamide with MolForge

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Related Compounds

(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-[(5-methoxy-2-pyridinyl)sulfonyl]pentanamide
CID 122664885
(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-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 122664796
(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-(3-methylphenyl)sulfonylpentanamide
CID 122664792
(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-[3-(trifluoromethoxy)phenyl]sulfonylpentanamide
CID 122664839
(4R)-N-[2,6-bis(trifluoromethyl)phenyl]sulfonyl-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]pentanamide
CID 122664799
(4R)-4-[(6S,10S,13R)-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]pentanoic acid
CID 146966944
[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-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]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate
CID 145165156
3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl]-1-methylurea
CID 121446242
ethane;(4R)-4-[(6S)-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-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene
CID 145177533
(2S,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]-2-methylpentanoic acid
CID 134268584
1-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3-(4-fluorophenyl)sulfonylurea
CID 166768144
1-[(2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-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]propyl]-3-naphthalen-2-ylsulfonylurea
CID 121446257

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-(4-methoxyphenyl)sulfonylpentanamide?
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-(4-methoxyphenyl)sulfonylpentanamide (CID 122664870) 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-(4-methoxyphenyl)sulfonylpentanamide.
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-(4-methoxyphenyl)sulfonylpentanamide?
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-(4-methoxyphenyl)sulfonylpentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4ccc(OC)cc4)[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-(4-methoxyphenyl)sulfonylpentanamide?
The InChIKey is CDKUWTYDAQQOPF-AYYWEERUSA-N. The full InChI is InChI=1S/C33H51NO4S/c1-6-23-21-26-29-16-15-27(33(29,4)20-18-30(26)32(3)19-8-7-9-28(23)32)22(2)10-17-31(35)34-39(36,37)25-13-11-24(38-5)12-14-25/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3,(H,34,35)/t22-,23+,26?,27-,28+,29?,30?,32+,33-/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-(4-methoxyphenyl)sulfonylpentanamide?
(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-(4-methoxyphenyl)sulfonylpentanamide has a molecular weight of 557.84 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-methoxyphenyl)sulfonylpentanamide is sourced from PubChem (CID 122664870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).