[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate

C27H35NO7S — CID 11670814

IUPAC[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
SMILESCOc1cc(S(N)(=O)=O)cc(C(=O)O[C@H]2CCC3C4CCC5=CC(=O)CCC5C4CC[C@@]32C)c1OC
InChIInChI=1S/C27H35NO7S/c1-27-11-10-19-18-7-5-16(29)12-15(18)4-6-20(19)22(27)8-9-24(27)35-26(30)21-13-17(36(28,31)32)14-23(33-2)25(21)34-3/h12-14,18-20,22,24H,4-11H2,1-3H3,(H2,28,31,32)/t18?,19?,20?,22?,24-,27-/m0/s1
InChIKeyNWULVCJRTHAJNL-XIDUTXORSA-N
MW517.64 g/mol
LogP4.02
Rot. Bonds5

About [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate

[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate (PubChem CID 11670814) has the molecular formula C27H35NO7S and a molecular weight of 517.64 g/mol. Its IUPAC name is [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
PubChem CID11670814
Molecular FormulaC27H35NO7S
Molecular Weight517.64 g/mol
Exact Mass517.21
IUPAC Name[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
SMILESCOc1cc(S(N)(=O)=O)cc(C(=O)O[C@H]2CCC3C4CCC5=CC(=O)CCC5C4CC[C@@]32C)c1OC
InChIInChI=1S/C27H35NO7S/c1-27-11-10-19-18-7-5-16(29)12-15(18)4-6-20(19)22(27)8-9-24(27)35-26(30)21-13-17(36(28,31)32)14-23(33-2)25(21)34-3/h12-14,18-20,22,24H,4-11H2,1-3H3,(H2,28,31,32)/t18?,19?,20?,22?,24-,27-/m0/s1
InChIKeyNWULVCJRTHAJNL-XIDUTXORSA-N
XLogP4.02
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?
The IUPAC name of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate (CID 11670814) is [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate is COc1cc(S(N)(=O)=O)cc(C(=O)O[C@H]2CCC3C4CCC5=CC(=O)CCC5C4CC[C@@]32C)c1OC.
What is the InChIKey of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?
The InChIKey is NWULVCJRTHAJNL-XIDUTXORSA-N. The full InChI is InChI=1S/C27H35NO7S/c1-27-11-10-19-18-7-5-16(29)12-15(18)4-6-20(19)22(27)8-9-24(27)35-26(30)21-13-17(36(28,31)32)14-23(33-2)25(21)34-3/h12-14,18-20,22,24H,4-11H2,1-3H3,(H2,28,31,32)/t18?,19?,20?,22?,24-,27-/m0/s1.
What are the key properties of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate has a molecular weight of 517.64 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 11670814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).