[(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

C30H40N4O6S — CID 101199734

IUPAC[(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C[C@H](CCCNCC(=O)NC(=O)Cc1ccncc1)[C@@H]2O
InChIInChI=1S/C30H40N4O6S/c1-30-11-8-24-23-7-5-22(40-41(31,38)39)16-20(23)4-6-25(24)26(30)17-21(29(30)37)3-2-12-33-18-28(36)34-27(35)15-19-9-13-32-14-10-19/h5,7,9-10,13-14,16,21,24-26,29,33,37H,2-4,6,8,11-12,15,17-18H2,1H3,(H2,31,38,39)(H,34,35,36)/t21-,24+,25+,26-,29-,30-/m0/s1
InChIKeyVAAJGZFMWSJIAU-VVMZGDNISA-N
MW584.74 g/mol
LogP2.36
Rot. Bonds10

About [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

[(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 101199734) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID101199734
Molecular FormulaC30H40N4O6S
Molecular Weight584.74 g/mol
Exact Mass584.27
IUPAC Name[(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C[C@H](CCCNCC(=O)NC(=O)Cc1ccncc1)[C@@H]2O
InChIInChI=1S/C30H40N4O6S/c1-30-11-8-24-23-7-5-22(40-41(31,38)39)16-20(23)4-6-25(24)26(30)17-21(29(30)37)3-2-12-33-18-28(36)34-27(35)15-19-9-13-32-14-10-19/h5,7,9-10,13-14,16,21,24-26,29,33,37H,2-4,6,8,11-12,15,17-18H2,1H3,(H2,31,38,39)(H,34,35,36)/t21-,24+,25+,26-,29-,30-/m0/s1
InChIKeyVAAJGZFMWSJIAU-VVMZGDNISA-N
XLogP2.36
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate 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 [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 101199734) is [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C[C@H](CCCNCC(=O)NC(=O)Cc1ccncc1)[C@@H]2O.
What is the InChIKey of [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is VAAJGZFMWSJIAU-VVMZGDNISA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-30-11-8-24-23-7-5-22(40-41(31,38)39)16-20(23)4-6-25(24)26(30)17-21(29(30)37)3-2-12-33-18-28(36)34-27(35)15-19-9-13-32-14-10-19/h5,7,9-10,13-14,16,21,24-26,29,33,37H,2-4,6,8,11-12,15,17-18H2,1H3,(H2,31,38,39)(H,34,35,36)/t21-,24+,25+,26-,29-,30-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 584.74 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16S,17S)-17-hydroxy-13-methyl-16-[3-[[2-oxo-2-[(2-pyridin-4-ylacetyl)amino]ethyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 101199734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).