7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C50H59FN4O17 — CID 90387632

About 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 90387632) has the molecular formula C50H59FN4O17 and a molecular weight of 1007.03 g/mol. Its IUPAC name is 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90387632
• Molecular Formula: C50H59FN4O17
• Molecular Weight: 1007.03 g/mol
• Exact Mass: 1006.39
• IUPAC Name: 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(C(=O)OCOC(=O)CC(NC(=O)CCC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=C[C@]6(C)C5C(O)C[C@@]43C)C(=O)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C50H59FN4O17/c1-25-21-53(42-33(51)18-30-41(44(42)69-4)55(27-6-7-27)22-31(43(30)62)45(63)64)15-16-54(25)47(67)72-24-71-39(61)19-34(46(65)66)52-37(59)9-10-38(60)70-23-36(58)50(68)14-12-32-29-8-5-26-17-28(56)11-13-48(26,2)40(29)35(57)20-49(32,50)3/h11,13,17-18,22,25,27,29,32,34-35,40,57,68H,5-10,12,14-16,19-21,23-24H2,1-4H3,(H,52,59)(H,63,64)(H,65,66)/t25?,29?,32?,34?,35?,40?,48-,49-,50-/m0/s1
• InChIKey: CXJAVMDEIYJLNW-GRAMLMCUSA-N
• XLogP: 3.19
• TPSA: 294.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.03
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 90387632) is 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C(=O)OCOC(=O)CC(NC(=O)CCC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=C[C@]6(C)C5C(O)C[C@@]43C)C(=O)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CXJAVMDEIYJLNW-GRAMLMCUSA-N. The full InChI is InChI=1S/C50H59FN4O17/c1-25-21-53(42-33(51)18-30-41(44(42)69-4)55(27-6-7-27)22-31(43(30)62)45(63)64)15-16-54(25)47(67)72-24-71-39(61)19-34(46(65)66)52-37(59)9-10-38(60)70-23-36(58)50(68)14-12-32-29-8-5-26-17-28(56)11-13-48(26,2)40(29)35(57)20-49(32,50)3/h11,13,17-18,22,25,27,29,32,34-35,40,57,68H,5-10,12,14-16,19-21,23-24H2,1-4H3,(H,52,59)(H,63,64)(H,65,66)/t25?,29?,32?,34?,35?,40?,48-,49-,50-/m0/s1.

What are the key properties of 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1007.03 g/mol, XLogP of 3.19, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90387632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).