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

C52H64F2N4O15 — CID 90387369

About 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

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 (PubChem CID 90387369) has the molecular formula C52H64F2N4O15 and a molecular weight of 1023.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90387369
• Molecular Formula: C52H64F2N4O15
• Molecular Weight: 1023.09 g/mol
• Exact Mass: 1022.43
• IUPAC Name: 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
• SMILES: COc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)N[C@@H](C(=O)OCC(=O)[C@]3(O)[C@@H](C)CC4C5CCC6=CC(=O)C=C[C@@]6(C)[C@]5(F)[C@H](O)C[C@]43C)C(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C52H64F2N4O15/c1-26(2)41(47(67)71-24-38(61)52(69)27(3)18-35-34-11-8-29-19-31(59)14-15-49(29,5)51(34,54)37(60)21-50(35,52)6)55-39(62)12-13-40(63)72-25-73-48(68)57-17-16-56(22-28(57)4)43-36(53)20-32-42(45(43)70-7)58(30-9-10-30)23-33(44(32)64)46(65)66/h14-15,19-20,23,26-28,30,34-35,37,41,60,69H,8-13,16-18,21-22,24-25H2,1-7H3,(H,55,62)(H,65,66)/t27-,28?,34?,35?,37+,41+,49+,50+,51+,52+/m0/s1
• InChIKey: YSNHZWMDXGAJCK-GUMCKLEXSA-N
• XLogP: 4.71
• TPSA: 257.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)N[C@@H](C(=O)OCC(=O)[C@]3(O)[C@@H](C)CC4C5CCC6=CC(=O)C=C[C@@]6(C)[C@]5(F)[C@H](O)C[C@]43C)C(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 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?

The InChIKey is YSNHZWMDXGAJCK-GUMCKLEXSA-N. The full InChI is InChI=1S/C52H64F2N4O15/c1-26(2)41(47(67)71-24-38(61)52(69)27(3)18-35-34-11-8-29-19-31(59)14-15-49(29,5)51(34,54)37(60)21-50(35,52)6)55-39(62)12-13-40(63)72-25-73-48(68)57-17-16-56(22-28(57)4)43-36(53)20-32-42(45(43)70-7)58(30-9-10-30)23-33(44(32)64)46(65)66/h14-15,19-20,23,26-28,30,34-35,37,41,60,69H,8-13,16-18,21-22,24-25H2,1-7H3,(H,55,62)(H,65,66)/t27-,28?,34?,35?,37+,41+,49+,50+,51+,52+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1023.09 g/mol, XLogP of 4.71, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90387369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).