[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

C54H57ClF2N2O9S2 — CID 87298512

IUPAC[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
SMILESC=C[C@@]12CC[C@@]3(C)C(C[C@H](c4cc(S(N)(=O)=O)ccc4C(=O)OC(=O)c4cc(S(N)(=O)=O)cc([C@@H]5CC6C7CCc8cc(O)ccc8[C@@]7(C=C)CC[C@]6(C)[C@H]5F)c4Cl)[C@H]3F)C1CCc1cc(O)ccc12
InChIInChI=1S/C54H57ClF2N2O9S2/c1-5-53-19-17-51(3)44(42(53)13-7-28-21-30(60)9-15-40(28)53)26-37(47(51)56)35-23-32(69(58,64)65)11-12-34(35)49(62)68-50(63)39-25-33(70(59,66)67)24-36(46(39)55)38-27-45-43-14-8-29-22-31(61)10-16-41(29)54(43,6-2)20-18-52(45,4)48(38)57/h5-6,9-12,15-16,21-25,37-38,42-45,47-48,60-61H,1-2,7-8,13-14,17-20,26-27H2,3-4H3,(H2,58,64,65)(H2,59,66,67)/t37-,38+,42?,43?,44?,45?,47-,48+,51+,52+,53+,54-/m1/s1
InChIKeyHJBGUVJIOHBCMW-AGCMIEOBSA-N
MW1015.64 g/mol
LogP9.90
Rot. Bonds8

About [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

[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 (PubChem CID 87298512) has the molecular formula C54H57ClF2N2O9S2 and a molecular weight of 1015.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87298512
Molecular FormulaC54H57ClF2N2O9S2
Molecular Weight1015.64 g/mol
Exact Mass1014.32
IUPAC Name[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
SMILESC=C[C@@]12CC[C@@]3(C)C(C[C@H](c4cc(S(N)(=O)=O)ccc4C(=O)OC(=O)c4cc(S(N)(=O)=O)cc([C@@H]5CC6C7CCc8cc(O)ccc8[C@@]7(C=C)CC[C@]6(C)[C@H]5F)c4Cl)[C@H]3F)C1CCc1cc(O)ccc12
InChIInChI=1S/C54H57ClF2N2O9S2/c1-5-53-19-17-51(3)44(42(53)13-7-28-21-30(60)9-15-40(28)53)26-37(47(51)56)35-23-32(69(58,64)65)11-12-34(35)49(62)68-50(63)39-25-33(70(59,66)67)24-36(46(39)55)38-27-45-43-14-8-29-22-31(61)10-16-41(29)54(43,6-2)20-18-52(45,4)48(38)57/h5-6,9-12,15-16,21-25,37-38,42-45,47-48,60-61H,1-2,7-8,13-14,17-20,26-27H2,3-4H3,(H2,58,64,65)(H2,59,66,67)/t37-,38+,42?,43?,44?,45?,47-,48+,51+,52+,53+,54-/m1/s1
InChIKeyHJBGUVJIOHBCMW-AGCMIEOBSA-N
XLogP9.90
TPSA204.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.64
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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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
[(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
[(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
[(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-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10382635
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 11705846
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68819295
[(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
[(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
[(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
[(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
(8S,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695790

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C[C@@]12CC[C@@]3(C)C(C[C@H](c4cc(S(N)(=O)=O)ccc4C(=O)OC(=O)c4cc(S(N)(=O)=O)cc([C@@H]5CC6C7CCc8cc(O)ccc8[C@@]7(C=C)CC[C@]6(C)[C@H]5F)c4Cl)[C@H]3F)C1CCc1cc(O)ccc12.
What is the InChIKey of [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?
The InChIKey is HJBGUVJIOHBCMW-AGCMIEOBSA-N. The full InChI is InChI=1S/C54H57ClF2N2O9S2/c1-5-53-19-17-51(3)44(42(53)13-7-28-21-30(60)9-15-40(28)53)26-37(47(51)56)35-23-32(69(58,64)65)11-12-34(35)49(62)68-50(63)39-25-33(70(59,66)67)24-36(46(39)55)38-27-45-43-14-8-29-22-31(61)10-16-41(29)54(43,6-2)20-18-52(45,4)48(38)57/h5-6,9-12,15-16,21-25,37-38,42-45,47-48,60-61H,1-2,7-8,13-14,17-20,26-27H2,3-4H3,(H2,58,64,65)(H2,59,66,67)/t37-,38+,42?,43?,44?,45?,47-,48+,51+,52+,53+,54-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1015.64 g/mol, XLogP of 9.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87298512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).