(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide

C34H49NO4S — CID 177376309

IUPAC(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@@H](C)CCC[C@@H](C)[C@H]2CC[C@H]3C4=CC[C@H]5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIInChI=1S/C34H49NO4S/c1-22-9-12-27(13-10-22)40(38,39)35-32(37)24(3)8-6-7-23(2)29-15-16-30-28-14-11-25-21-26(36)17-19-33(25,4)31(28)18-20-34(29,30)5/h9-10,12-14,23-25,29-31H,6-8,11,15-21H2,1-5H3,(H,35,37)/t23-,24+,25+,29-,30+,31?,33+,34-/m1/s1
InChIKeySECSNCHVWLYDJF-RXVMICOLSA-N
MW567.84 g/mol
LogP7.39
Rot. Bonds8

About (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide

(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide (PubChem CID 177376309) has the molecular formula C34H49NO4S and a molecular weight of 567.84 g/mol. Its IUPAC name is (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide.

Molecular Properties

Compound Name(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide
PubChem CID177376309
Molecular FormulaC34H49NO4S
Molecular Weight567.84 g/mol
Exact Mass567.34
IUPAC Name(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@@H](C)CCC[C@@H](C)[C@H]2CC[C@H]3C4=CC[C@H]5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIInChI=1S/C34H49NO4S/c1-22-9-12-27(13-10-22)40(38,39)35-32(37)24(3)8-6-7-23(2)29-15-16-30-28-14-11-25-21-26(36)17-19-33(25,4)31(28)18-20-34(29,30)5/h9-10,12-14,23-25,29-31H,6-8,11,15-21H2,1-5H3,(H,35,37)/t23-,24+,25+,29-,30+,31?,33+,34-/m1/s1
InChIKeySECSNCHVWLYDJF-RXVMICOLSA-N
XLogP7.39
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide?
The IUPAC name of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide (CID 177376309) is (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide.
What is the SMILES notation for (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide?
The canonical SMILES for (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide is Cc1ccc(S(=O)(=O)NC(=O)[C@@H](C)CCC[C@@H](C)[C@H]2CC[C@H]3C4=CC[C@H]5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1.
What is the InChIKey of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide?
The InChIKey is SECSNCHVWLYDJF-RXVMICOLSA-N. The full InChI is InChI=1S/C34H49NO4S/c1-22-9-12-27(13-10-22)40(38,39)35-32(37)24(3)8-6-7-23(2)29-15-16-30-28-14-11-25-21-26(36)17-19-33(25,4)31(28)18-20-34(29,30)5/h9-10,12-14,23-25,29-31H,6-8,11,15-21H2,1-5H3,(H,35,37)/t23-,24+,25+,29-,30+,31?,33+,34-/m1/s1.
What are the key properties of (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide?
(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide has a molecular weight of 567.84 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-N-(4-methylphenyl)sulfonylheptanamide is sourced from PubChem (CID 177376309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).