[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate

C29H34N4O6S — CID 59819543

IUPAC[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)NS(=O)(=O)Nc3ccc4cn[nH]c4c3)C[C@]12C
InChIInChI=1S/C29H34N4O6S/c1-16(34)22-8-9-23-21-7-5-18-12-20(35)10-11-28(18,2)26(21)25(14-29(22,23)3)39-27(36)33-40(37,38)32-19-6-4-17-15-30-31-24(17)13-19/h4-7,12-13,15,21-23,25-26,32H,8-11,14H2,1-3H3,(H,30,31)(H,33,36)/t21-,22+,23-,25-,26-,28+,29+/m0/s1
InChIKeySIJRMKYXJJAPOI-WGEGOIKBSA-N
MW566.68 g/mol
LogP4.44
Rot. Bonds5

About [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate

[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate (PubChem CID 59819543) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate
PubChem CID59819543
Molecular FormulaC29H34N4O6S
Molecular Weight566.68 g/mol
Exact Mass566.22
IUPAC Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)NS(=O)(=O)Nc3ccc4cn[nH]c4c3)C[C@]12C
InChIInChI=1S/C29H34N4O6S/c1-16(34)22-8-9-23-21-7-5-18-12-20(35)10-11-28(18,2)26(21)25(14-29(22,23)3)39-27(36)33-40(37,38)32-19-6-4-17-15-30-31-24(17)13-19/h4-7,12-13,15,21-23,25-26,32H,8-11,14H2,1-3H3,(H,30,31)(H,33,36)/t21-,22+,23-,25-,26-,28+,29+/m0/s1
InChIKeySIJRMKYXJJAPOI-WGEGOIKBSA-N
XLogP4.44
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate (CID 59819543) is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate is CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)NS(=O)(=O)Nc3ccc4cn[nH]c4c3)C[C@]12C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate?
The InChIKey is SIJRMKYXJJAPOI-WGEGOIKBSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-16(34)22-8-9-23-21-7-5-18-12-20(35)10-11-28(18,2)26(21)25(14-29(22,23)3)39-27(36)33-40(37,38)32-19-6-4-17-15-30-31-24(17)13-19/h4-7,12-13,15,21-23,25-26,32H,8-11,14H2,1-3H3,(H,30,31)(H,33,36)/t21-,22+,23-,25-,26-,28+,29+/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate?
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate has a molecular weight of 566.68 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate is sourced from PubChem (CID 59819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).