2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C40H60O6S — CID 141497879

IUPAC2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCCS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C3CCCCO3)C[C@@H]12
InChIInChI=1S/C40H60O6S/c1-6-30-34-25-28(35-9-7-8-22-45-35)18-20-40(34,5)33-19-21-39(4)31(15-16-32(39)37(33)38(30)42)27(3)12-17-36(41)46-23-24-47(43,44)29-13-10-26(2)11-14-29/h10-11,13-14,27-28,30-35,37H,6-9,12,15-25H2,1-5H3/t27-,28-,30-,31-,32+,33+,34+,35?,37+,39-,40-/m1/s1
InChIKeyUWDIULGMYIHRIQ-DCSPVZJTSA-N
MW668.98 g/mol
LogP8.39
Rot. Bonds10

About 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497879) has the molecular formula C40H60O6S and a molecular weight of 668.98 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID141497879
Molecular FormulaC40H60O6S
Molecular Weight668.98 g/mol
Exact Mass668.41
IUPAC Name2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCCS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C3CCCCO3)C[C@@H]12
InChIInChI=1S/C40H60O6S/c1-6-30-34-25-28(35-9-7-8-22-45-35)18-20-40(34,5)33-19-21-39(4)31(15-16-32(39)37(33)38(30)42)27(3)12-17-36(41)46-23-24-47(43,44)29-13-10-26(2)11-14-29/h10-11,13-14,27-28,30-35,37H,6-9,12,15-25H2,1-5H3/t27-,28-,30-,31-,32+,33+,34+,35?,37+,39-,40-/m1/s1
InChIKeyUWDIULGMYIHRIQ-DCSPVZJTSA-N
XLogP8.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.98
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497879) is 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCCS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C3CCCCO3)C[C@@H]12.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is UWDIULGMYIHRIQ-DCSPVZJTSA-N. The full InChI is InChI=1S/C40H60O6S/c1-6-30-34-25-28(35-9-7-8-22-45-35)18-20-40(34,5)33-19-21-39(4)31(15-16-32(39)37(33)38(30)42)27(3)12-17-36(41)46-23-24-47(43,44)29-13-10-26(2)11-14-29/h10-11,13-14,27-28,30-35,37H,6-9,12,15-25H2,1-5H3/t27-,28-,30-,31-,32+,33+,34+,35?,37+,39-,40-/m1/s1.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 668.98 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).