7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid

C45H49F3N4O10S — CID 22869509

IUPAC7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)C(O)c1c(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2n1C1CC1
InChIInChI=1S/C45H49F3N4O10S/c1-22-18-30-29-11-4-23-19-26(53)12-13-42(23,2)44(29,48)32(54)21-43(30,3)45(22,60)40(57)39(56)37-33(41(58)59)38(55)28-20-31(46)36(34(47)35(28)52(37)25-7-8-25)50-14-16-51(17-15-50)63(61,62)27-9-5-24(49)6-10-27/h5-6,9-10,12-13,19-20,22,25,29-30,32,39,54,56,60H,4,7-8,11,14-18,21,49H2,1-3H3,(H,58,59)/t22-,29+,30+,32+,39?,42+,43+,44?,45+/m1/s1
InChIKeyWGGIKLHRBSKNGA-KTQXDPCKSA-N
MW894.97 g/mol
LogP4.36
Rot. Bonds8

About 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid

7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22869509) has the molecular formula C45H49F3N4O10S and a molecular weight of 894.97 g/mol. Its IUPAC name is 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID22869509
Molecular FormulaC45H49F3N4O10S
Molecular Weight894.97 g/mol
Exact Mass894.31
IUPAC Name7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)C(O)c1c(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2n1C1CC1
InChIInChI=1S/C45H49F3N4O10S/c1-22-18-30-29-11-4-23-19-26(53)12-13-42(23,2)44(29,48)32(54)21-43(30,3)45(22,60)40(57)39(56)37-33(41(58)59)38(55)28-20-31(46)36(34(47)35(28)52(37)25-7-8-25)50-14-16-51(17-15-50)63(61,62)27-9-5-24(49)6-10-27/h5-6,9-10,12-13,19-20,22,25,29-30,32,39,54,56,60H,4,7-8,11,14-18,21,49H2,1-3H3,(H,58,59)/t22-,29+,30+,32+,39?,42+,43+,44?,45+/m1/s1
InChIKeyWGGIKLHRBSKNGA-KTQXDPCKSA-N
XLogP4.36
TPSA220.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.97
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid (CID 22869509) is 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)C(O)c1c(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2n1C1CC1.
What is the InChIKey of 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WGGIKLHRBSKNGA-KTQXDPCKSA-N. The full InChI is InChI=1S/C45H49F3N4O10S/c1-22-18-30-29-11-4-23-19-26(53)12-13-42(23,2)44(29,48)32(54)21-43(30,3)45(22,60)40(57)39(56)37-33(41(58)59)38(55)28-20-31(46)36(34(47)35(28)52(37)25-7-8-25)50-14-16-51(17-15-50)63(61,62)27-9-5-24(49)6-10-27/h5-6,9-10,12-13,19-20,22,25,29-30,32,39,54,56,60H,4,7-8,11,14-18,21,49H2,1-3H3,(H,58,59)/t22-,29+,30+,32+,39?,42+,43+,44?,45+/m1/s1.
What are the key properties of 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid?
7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 894.97 g/mol, XLogP of 4.36, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22869509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).