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

C48H59F2N3O12 — CID 140652561

IUPAC1-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
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCOC(=O)CCC(=O)OCC(=O)[C@]3(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/C48H59F2N3O12/c1-26-19-34-33-10-7-28-20-30(54)13-14-45(28,3)47(33,50)36(55)22-46(34,4)48(26,61)37(56)25-65-39(58)12-11-38(57)63-17-6-18-64-44(60)32-24-53(29-8-9-29)40-31(42(32)59)21-35(49)41(43(40)62-5)52-16-15-51-27(2)23-52/h13-14,20-21,24,26-27,29,33-34,36,51,55,61H,6-12,15-19,22-23,25H2,1-5H3/t26-,27?,33-,34-,36-,45-,46-,47-,48-/m1/s1
InChIKeySOIROIFYBRQBCV-LRPQKWSBSA-N
MW908.00 g/mol
LogP4.61
Rot. Bonds14

About 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

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 (PubChem CID 140652561) has the molecular formula C48H59F2N3O12 and a molecular weight of 908.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID140652561
Molecular FormulaC48H59F2N3O12
Molecular Weight908.00 g/mol
Exact Mass907.41
IUPAC Name1-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
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCOC(=O)CCC(=O)OCC(=O)[C@]3(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/C48H59F2N3O12/c1-26-19-34-33-10-7-28-20-30(54)13-14-45(28,3)47(33,50)36(55)22-46(34,4)48(26,61)37(56)25-65-39(58)12-11-38(57)63-17-6-18-64-44(60)32-24-53(29-8-9-29)40-31(42(32)59)21-35(49)41(43(40)62-5)52-16-15-51-27(2)23-52/h13-14,20-21,24,26-27,29,33-34,36,51,55,61H,6-12,15-19,22-23,25H2,1-5H3/t26-,27?,33-,34-,36-,45-,46-,47-,48-/m1/s1
InChIKeySOIROIFYBRQBCV-LRPQKWSBSA-N
XLogP4.61
TPSA200.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.00
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
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
[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
[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-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
[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
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,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 78323927
4-O-[2-[(8S,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-oxoethyl] 1-O-hexadecyl butanedioate
CID 138620636
4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 78324629
bis[2-[(8S,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-oxoethyl] dodecanedioate
CID 177465070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCOC(=O)CCC(=O)OCC(=O)[C@]3(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 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?
The InChIKey is SOIROIFYBRQBCV-LRPQKWSBSA-N. The full InChI is InChI=1S/C48H59F2N3O12/c1-26-19-34-33-10-7-28-20-30(54)13-14-45(28,3)47(33,50)36(55)22-46(34,4)48(26,61)37(56)25-65-39(58)12-11-38(57)63-17-6-18-64-44(60)32-24-53(29-8-9-29)40-31(42(32)59)21-35(49)41(43(40)62-5)52-16-15-51-27(2)23-52/h13-14,20-21,24,26-27,29,33-34,36,51,55,61H,6-12,15-19,22-23,25H2,1-5H3/t26-,27?,33-,34-,36-,45-,46-,47-,48-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 908.00 g/mol, XLogP of 4.61, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140652561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).