[(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

C30H34ClNO6S — CID 16656854

IUPAC[(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
SMILESC=C[C@]12CC[C@]3(C)C[C@H](OC(=O)c4cc(S(N)(=O)=O)ccc4Cl)CC3C1C(C)Cc1cc(OC(C)=O)ccc12
InChIInChI=1S/C30H34ClNO6S/c1-5-30-11-10-29(4)16-21(38-28(34)23-15-22(39(32,35)36)7-9-26(23)31)14-25(29)27(30)17(2)12-19-13-20(37-18(3)33)6-8-24(19)30/h5-9,13,15,17,21,25,27H,1,10-12,14,16H2,2-4H3,(H2,32,35,36)/t17?,21-,25?,27?,29-,30-/m1/s1
InChIKeyJQSRAHAGJXOYDL-DYZZBHIZSA-N
MW572.12 g/mol
LogP5.58
Rot. Bonds5

About [(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

[(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 (PubChem CID 16656854) has the molecular formula C30H34ClNO6S and a molecular weight of 572.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16656854
Molecular FormulaC30H34ClNO6S
Molecular Weight572.12 g/mol
Exact Mass571.18
IUPAC Name[(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
SMILESC=C[C@]12CC[C@]3(C)C[C@H](OC(=O)c4cc(S(N)(=O)=O)ccc4Cl)CC3C1C(C)Cc1cc(OC(C)=O)ccc12
InChIInChI=1S/C30H34ClNO6S/c1-5-30-11-10-29(4)16-21(38-28(34)23-15-22(39(32,35)36)7-9-26(23)31)14-25(29)27(30)17(2)12-19-13-20(37-18(3)33)6-8-24(19)30/h5-9,13,15,17,21,25,27H,1,10-12,14,16H2,2-4H3,(H2,32,35,36)/t17?,21-,25?,27?,29-,30-/m1/s1
InChIKeyJQSRAHAGJXOYDL-DYZZBHIZSA-N
XLogP5.58
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.12
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]12CC[C@]3(C)C[C@H](OC(=O)c4cc(S(N)(=O)=O)ccc4Cl)CC3C1C(C)Cc1cc(OC(C)=O)ccc12.
What is the InChIKey of [(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?
The InChIKey is JQSRAHAGJXOYDL-DYZZBHIZSA-N. The full InChI is InChI=1S/C30H34ClNO6S/c1-5-30-11-10-29(4)16-21(38-28(34)23-15-22(39(32,35)36)7-9-26(23)31)14-25(29)27(30)17(2)12-19-13-20(37-18(3)33)6-8-24(19)30/h5-9,13,15,17,21,25,27H,1,10-12,14,16H2,2-4H3,(H2,32,35,36)/t17?,21-,25?,27?,29-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 572.12 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16656854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).