[(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate

C27H35NO6S — CID 11555136

About [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate

[(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 11555136) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate
• PubChem CID: 11555136
• Molecular Formula: C27H35NO6S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.22
• IUPAC Name: [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate
• SMILES: COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H]1CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C
• InChI: InChI=1S/C27H35NO6S/c1-15-12-16-13-17(29)4-6-19(16)20-10-11-27(2)22(25(15)20)7-9-24(27)34-26(30)21-14-18(35(28,31)32)5-8-23(21)33-3/h5,8,13-15,19-20,22,24-25H,4,6-7,9-12H2,1-3H3,(H2,28,31,32)/t15?,19?,20?,22?,24-,25?,27-/m0/s1
• InChIKey: RZUPIYBVJCXWCD-FZQKVJJSSA-N
• XLogP: 4.26
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate?

The IUPAC name of [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate (CID 11555136) is [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate.

What is the SMILES notation for [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate?

The canonical SMILES for [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H]1CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.

What is the InChIKey of [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate?

The InChIKey is RZUPIYBVJCXWCD-FZQKVJJSSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-15-12-16-13-17(29)4-6-19(16)20-10-11-27(2)22(25(15)20)7-9-24(27)34-26(30)21-14-18(35(28,31)32)5-8-23(21)33-3/h5,8,13-15,19-20,22,24-25H,4,6-7,9-12H2,1-3H3,(H2,28,31,32)/t15?,19?,20?,22?,24-,25?,27-/m0/s1.

What are the key properties of [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate?

[(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 501.65 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,13S,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] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 11555136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).