[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate

C27H31NO5S — CID 90757796

IUPAC[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
SMILESC=CC12CCc3cc(O)ccc3C1CC[C@@]1(C)C2CC[C@@H]1OC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C27H31NO5S/c1-3-27-14-11-17-15-19(29)7-8-21(17)22(27)12-13-26(2)23(27)9-10-24(26)33-25(30)18-5-4-6-20(16-18)34(28,31)32/h3-8,15-16,22-24,29H,1,9-14H2,2H3,(H2,28,31,32)/t22?,23?,24-,26-,27?/m0/s1
InChIKeyXXNSQCBQTZCBKC-GGWLXUJESA-N
MW481.61 g/mol
LogP4.68
Rot. Bonds4

About [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate

[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate (PubChem CID 90757796) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
PubChem CID90757796
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
SMILESC=CC12CCc3cc(O)ccc3C1CC[C@@]1(C)C2CC[C@@H]1OC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C27H31NO5S/c1-3-27-14-11-17-15-19(29)7-8-21(17)22(27)12-13-26(2)23(27)9-10-24(26)33-25(30)18-5-4-6-20(16-18)34(28,31)32/h3-8,15-16,22-24,29H,1,9-14H2,2H3,(H2,28,31,32)/t22?,23?,24-,26-,27?/m0/s1
InChIKeyXXNSQCBQTZCBKC-GGWLXUJESA-N
XLogP4.68
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
CID 16662218
[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69104931
[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate
CID 11540380
[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
CID 87787394
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11583656
[(8S,9R,13S,14S,16R,17R)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 68811666
[(13R,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 44610427
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68819295
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 11705846
[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 68811683
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11619779
[(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
CID 16662580

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
The IUPAC name of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate (CID 90757796) is [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate.
What is the SMILES notation for [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
The canonical SMILES for [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate is C=CC12CCc3cc(O)ccc3C1CC[C@@]1(C)C2CC[C@@H]1OC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
The InChIKey is XXNSQCBQTZCBKC-GGWLXUJESA-N. The full InChI is InChI=1S/C27H31NO5S/c1-3-27-14-11-17-15-19(29)7-8-21(17)22(27)12-13-26(2)23(27)9-10-24(26)33-25(30)18-5-4-6-20(16-18)34(28,31)32/h3-8,15-16,22-24,29H,1,9-14H2,2H3,(H2,28,31,32)/t22?,23?,24-,26-,27?/m0/s1.
What are the key properties of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate has a molecular weight of 481.61 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate is sourced from PubChem (CID 90757796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).