[(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

C27H29ClFNO5S — CID 16657816

IUPAC[(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
SMILESC=C[C@]12CC[C@]3(C)C[C@H](OC(=O)c4cc(S(N)(=O)=O)ccc4Cl)CC3C1C(F)Cc1cc(O)ccc12
InChIInChI=1S/C27H29ClFNO5S/c1-3-27-9-8-26(2)14-17(35-25(32)19-13-18(36(30,33)34)5-7-22(19)28)12-21(26)24(27)23(29)11-15-10-16(31)4-6-20(15)27/h3-7,10,13,17,21,23-24,31H,1,8-9,11-12,14H2,2H3,(H2,30,33,34)/t17-,21?,23?,24?,26-,27-/m1/s1
InChIKeyIRKFEZJINXSMPG-MQMCJYDNSA-N
MW534.05 g/mol
LogP5.06
Rot. Bonds4

About [(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

[(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 (PubChem CID 16657816) has the molecular formula C27H29ClFNO5S and a molecular weight of 534.05 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16657816
Molecular FormulaC27H29ClFNO5S
Molecular Weight534.05 g/mol
Exact Mass533.14
IUPAC Name[(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
SMILESC=C[C@]12CC[C@]3(C)C[C@H](OC(=O)c4cc(S(N)(=O)=O)ccc4Cl)CC3C1C(F)Cc1cc(O)ccc12
InChIInChI=1S/C27H29ClFNO5S/c1-3-27-9-8-26(2)14-17(35-25(32)19-13-18(36(30,33)34)5-7-22(19)28)12-21(26)24(27)23(29)11-15-10-16(31)4-6-20(15)27/h3-7,10,13,17,21,23-24,31H,1,8-9,11-12,14H2,2H3,(H2,30,33,34)/t17-,21?,23?,24?,26-,27-/m1/s1
InChIKeyIRKFEZJINXSMPG-MQMCJYDNSA-N
XLogP5.06
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]12CC[C@]3(C)C[C@H](OC(=O)c4cc(S(N)(=O)=O)ccc4Cl)CC3C1C(F)Cc1cc(O)ccc12.
What is the InChIKey of [(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?
The InChIKey is IRKFEZJINXSMPG-MQMCJYDNSA-N. The full InChI is InChI=1S/C27H29ClFNO5S/c1-3-27-9-8-26(2)14-17(35-25(32)19-13-18(36(30,33)34)5-7-22(19)28)12-21(26)24(27)23(29)11-15-10-16(31)4-6-20(15)27/h3-7,10,13,17,21,23-24,31H,1,8-9,11-12,14H2,2H3,(H2,30,33,34)/t17-,21?,23?,24?,26-,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.05 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16657816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).