2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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

C38H56O6S — CID 141497833

IUPAC2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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
SMILESCc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](C6CCCCO6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C38H56O6S/c1-25-8-11-29(12-9-25)45(41,42)22-21-44-35(40)15-10-26(2)30-13-14-31-36-32(17-19-38(30,31)4)37(3)18-16-27(23-28(37)24-33(36)39)34-7-5-6-20-43-34/h8-9,11-12,26-28,30-32,34,36H,5-7,10,13-24H2,1-4H3/t26-,27-,28+,30-,31+,32+,34?,36+,37+,38-/m1/s1
InChIKeyOHVKAYSOPSPPAN-SNRNZYOJSA-N
MW640.93 g/mol
LogP7.75
Rot. Bonds9

About 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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 141497833) has the molecular formula C38H56O6S and a molecular weight of 640.93 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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 CID141497833
Molecular FormulaC38H56O6S
Molecular Weight640.93 g/mol
Exact Mass640.38
IUPAC Name2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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
SMILESCc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](C6CCCCO6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C38H56O6S/c1-25-8-11-29(12-9-25)45(41,42)22-21-44-35(40)15-10-26(2)30-13-14-31-36-32(17-19-38(30,31)4)37(3)18-16-27(23-28(37)24-33(36)39)34-7-5-6-20-43-34/h8-9,11-12,26-28,30-32,34,36H,5-7,10,13-24H2,1-4H3/t26-,27-,28+,30-,31+,32+,34?,36+,37+,38-/m1/s1
InChIKeyOHVKAYSOPSPPAN-SNRNZYOJSA-N
XLogP7.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.93
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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 141497833) is 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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 Cc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](C6CCCCO6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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 OHVKAYSOPSPPAN-SNRNZYOJSA-N. The full InChI is InChI=1S/C38H56O6S/c1-25-8-11-29(12-9-25)45(41,42)22-21-44-35(40)15-10-26(2)30-13-14-31-36-32(17-19-38(30,31)4)37(3)18-16-27(23-28(37)24-33(36)39)34-7-5-6-20-43-34/h8-9,11-12,26-28,30-32,34,36H,5-7,10,13-24H2,1-4H3/t26-,27-,28+,30-,31+,32+,34?,36+,37+,38-/m1/s1.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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,8R,9S,10S,13R,14S,17R)-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 640.93 g/mol, XLogP of 7.75, 9 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,8R,9S,10S,13R,14S,17R)-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 141497833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).