[4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C47H57F2N3O11 — CID 90387142

IUPAC[4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCC(=O)O[C@@]3(C(=O)COC(C)=O)[C@@H](C)C[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@@]6(C)[C@]5(F)[C@H](O)C[C@]43C)cn(C3CC3)c12
InChIInChI=1S/C47H57F2N3O11/c1-25-18-34-33-12-9-28-19-30(54)13-14-44(28,4)46(33,49)36(55)21-45(34,5)47(25,37(56)24-62-27(3)53)63-38(57)8-7-17-61-43(59)32-23-52(29-10-11-29)39-31(41(32)58)20-35(48)40(42(39)60-6)51-16-15-50-26(2)22-51/h13-14,19-20,23,25-26,29,33-34,36,50,55H,7-12,15-18,21-22,24H2,1-6H3/t25-,26?,33+,34+,36+,44+,45+,46+,47+/m0/s1
InChIKeyVPQGJUPLTUYOEI-UBHFMKOXSA-N
MW877.98 g/mol
LogP5.25
Rot. Bonds12

About [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

[4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 90387142) has the molecular formula C47H57F2N3O11 and a molecular weight of 877.98 g/mol. Its IUPAC name is [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name[4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID90387142
Molecular FormulaC47H57F2N3O11
Molecular Weight877.98 g/mol
Exact Mass877.40
IUPAC Name[4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCC(=O)O[C@@]3(C(=O)COC(C)=O)[C@@H](C)C[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@@]6(C)[C@]5(F)[C@H](O)C[C@]43C)cn(C3CC3)c12
InChIInChI=1S/C47H57F2N3O11/c1-25-18-34-33-12-9-28-19-30(54)13-14-44(28,4)46(33,49)36(55)21-45(34,5)47(25,37(56)24-62-27(3)53)63-38(57)8-7-17-61-43(59)32-23-52(29-10-11-29)39-31(41(32)58)20-35(48)40(42(39)60-6)51-16-15-50-26(2)22-51/h13-14,19-20,23,25-26,29,33-34,36,50,55H,7-12,15-18,21-22,24H2,1-6H3/t25-,26?,33+,34+,36+,44+,45+,46+,47+/m0/s1
InChIKeyVPQGJUPLTUYOEI-UBHFMKOXSA-N
XLogP5.25
TPSA179.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 90388407
1-O-[3-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxypropyl] 4-O-[2-[(8R,9S,10R,11R,13R,14R,16R,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 140652561
[3-[2-[(9R,10S,11S,13S,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]-2-oxoethoxy]-3-oxopropyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 90394702
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 78323287
4-O-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-[(9R,10S,11S,13S,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]-2-oxoethyl] butanedioate
CID 140652566
1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,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]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 85472505
1-cyclopropyl-6-fluoro-7-[4-[[4-[2-[(9R,10S,11S,13S,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]-2-oxoethoxy]carbonylbenzoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90387046
1-cyclopropyl-6-fluoro-7-[4-[[4-[[(2R)-1-[2-[(9S,10R,11R,13R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90387369
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 90342392
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 7-[4-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 78323616

Frequently Asked Questions

What is the IUPAC name of [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 90387142) is [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCC(=O)O[C@@]3(C(=O)COC(C)=O)[C@@H](C)C[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@@]6(C)[C@]5(F)[C@H](O)C[C@]43C)cn(C3CC3)c12.
What is the InChIKey of [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is VPQGJUPLTUYOEI-UBHFMKOXSA-N. The full InChI is InChI=1S/C47H57F2N3O11/c1-25-18-34-33-12-9-28-19-30(54)13-14-44(28,4)46(33,49)36(55)21-45(34,5)47(25,37(56)24-62-27(3)53)63-38(57)8-7-17-61-43(59)32-23-52(29-10-11-29)39-31(41(32)58)20-35(48)40(42(39)60-6)51-16-15-50-26(2)22-51/h13-14,19-20,23,25-26,29,33-34,36,50,55H,7-12,15-18,21-22,24H2,1-6H3/t25-,26?,33+,34+,36+,44+,45+,46+,47+/m0/s1.
What are the key properties of [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
[4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 877.98 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(8R,9S,10R,11R,13R,14R,16S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).