N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide

C32H39NO4S — CID 166881969

IUPACN-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide
SMILESCC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NS(=O)(=O)C4CCCC4)cc3)C[C@@]21C
InChIInChI=1S/C32H39NO4S/c1-3-17-32(35)18-16-29-27-14-10-22-19-24(34)13-15-26(22)30(27)28(20-31(29,32)2)21-8-11-23(12-9-21)33-38(36,37)25-6-4-5-7-25/h8-9,11-12,19,25,27-29,33,35H,4-7,10,13-16,18,20H2,1-2H3/t27-,28+,29?,31-,32-/m0/s1
InChIKeyATMKEVGVCVYPBB-ITQQINFOSA-N
MW533.73 g/mol
LogP6.02
Rot. Bonds4

About N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide

N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide (PubChem CID 166881969) has the molecular formula C32H39NO4S and a molecular weight of 533.73 g/mol. Its IUPAC name is N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide
PubChem CID166881969
Molecular FormulaC32H39NO4S
Molecular Weight533.73 g/mol
Exact Mass533.26
IUPAC NameN-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide
SMILESCC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NS(=O)(=O)C4CCCC4)cc3)C[C@@]21C
InChIInChI=1S/C32H39NO4S/c1-3-17-32(35)18-16-29-27-14-10-22-19-24(34)13-15-26(22)30(27)28(20-31(29,32)2)21-8-11-23(12-9-21)33-38(36,37)25-6-4-5-7-25/h8-9,11-12,19,25,27-29,33,35H,4-7,10,13-16,18,20H2,1-2H3/t27-,28+,29?,31-,32-/m0/s1
InChIKeyATMKEVGVCVYPBB-ITQQINFOSA-N
XLogP6.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide?
The IUPAC name of N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide (CID 166881969) is N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide?
The canonical SMILES for N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide is CC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NS(=O)(=O)C4CCCC4)cc3)C[C@@]21C.
What is the InChIKey of N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide?
The InChIKey is ATMKEVGVCVYPBB-ITQQINFOSA-N. The full InChI is InChI=1S/C32H39NO4S/c1-3-17-32(35)18-16-29-27-14-10-22-19-24(34)13-15-26(22)30(27)28(20-31(29,32)2)21-8-11-23(12-9-21)33-38(36,37)25-6-4-5-7-25/h8-9,11-12,19,25,27-29,33,35H,4-7,10,13-16,18,20H2,1-2H3/t27-,28+,29?,31-,32-/m0/s1.
What are the key properties of N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide?
N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide has a molecular weight of 533.73 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8S,11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]cyclopentanesulfonamide is sourced from PubChem (CID 166881969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).