[(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

C27H31NO5S — CID 44610427

IUPAC[(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
SMILESC=CC12CC[C@]3(C)C[C@H](OC(=O)c4cccc(S(N)(=O)=O)c4)CC3C1CCc1cc(O)ccc12
InChIInChI=1S/C27H31NO5S/c1-3-27-12-11-26(2)16-20(33-25(30)18-5-4-6-21(14-18)34(28,31)32)15-24(26)23(27)9-7-17-13-19(29)8-10-22(17)27/h3-6,8,10,13-14,20,23-24,29H,1,7,9,11-12,15-16H2,2H3,(H2,28,31,32)/t20-,23?,24?,26-,27?/m1/s1
InChIKeyCYBXHVFIJLQZGJ-WWTGPJCDSA-N
MW481.61 g/mol
LogP4.46
Rot. Bonds4

About [(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

[(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 (PubChem CID 44610427) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44610427
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[(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
SMILESC=CC12CC[C@]3(C)C[C@H](OC(=O)c4cccc(S(N)(=O)=O)c4)CC3C1CCc1cc(O)ccc12
InChIInChI=1S/C27H31NO5S/c1-3-27-12-11-26(2)16-20(33-25(30)18-5-4-6-21(14-18)34(28,31)32)15-24(26)23(27)9-7-17-13-19(29)8-10-22(17)27/h3-6,8,10,13-14,20,23-24,29H,1,7,9,11-12,15-16H2,2H3,(H2,28,31,32)/t20-,23?,24?,26-,27?/m1/s1
InChIKeyCYBXHVFIJLQZGJ-WWTGPJCDSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10382635
[(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,9R,13R,16R)-9-ethenyl-7-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2-chloro-5-sulfamoylbenzoate
CID 16657816
[(8S,9R,13R,14S,16R)-9-ethenyl-13-ethyl-3-hydroxy-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10360798
[(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
[(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
[(7R,9R,13R,16R)-3-acetyloxy-9-ethenyl-7,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2-chloro-5-sulfamoylbenzoate
CID 16656854
[2-[(9S,13S,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]-4-sulfamoylbenzoyl] 2-chloro-3-[(9R,13S,16S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-5-sulfamoylbenzoate
CID 87298512
[(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
(3-methoxycyclohexyl) 3-sulfamoylbenzoate
CID 65381914
(8S,9R,13R,14S,16R)-9-but-1-enyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 69104870

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC12CC[C@]3(C)C[C@H](OC(=O)c4cccc(S(N)(=O)=O)c4)CC3C1CCc1cc(O)ccc12.
What is the InChIKey of [(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?
The InChIKey is CYBXHVFIJLQZGJ-WWTGPJCDSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-3-27-12-11-26(2)16-20(33-25(30)18-5-4-6-21(14-18)34(28,31)32)15-24(26)23(27)9-7-17-13-19(29)8-10-22(17)27/h3-6,8,10,13-14,20,23-24,29H,1,7,9,11-12,15-16H2,2H3,(H2,28,31,32)/t20-,23?,24?,26-,27?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 481.61 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44610427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).