1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C53H65FN4O15 — CID 90387334

About 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 90387334) has the molecular formula C53H65FN4O15 and a molecular weight of 1017.11 g/mol. Its IUPAC name is 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90387334
• Molecular Formula: C53H65FN4O15
• Molecular Weight: 1017.11 g/mol
• Exact Mass: 1016.44
• IUPAC Name: 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC3CCCN(C(=O)OCOC(=O)CCC(=O)N[C@@H](C(=O)OCC(=O)[C@]4(O)CCC5C6CCC7=CC(=O)C=C[C@@]7(C)C6C(O)C[C@]54C)C(C)C)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C53H65FN4O15/c1-27(2)43(49(67)71-25-39(61)53(69)17-15-35-32-11-8-29-19-31(59)14-16-51(29,3)42(32)38(60)21-52(35,53)4)55-40(62)12-13-41(63)72-26-73-50(68)57-18-6-7-28-22-56(24-37(28)57)45-36(54)20-33-44(47(45)70-5)58(30-9-10-30)23-34(46(33)64)48(65)66/h14,16,19-20,23,27-28,30,32,35,37-38,42-43,60,69H,6-13,15,17-18,21-22,24-26H2,1-5H3,(H,55,62)(H,65,66)/t28?,32?,35?,37?,38?,42?,43-,51-,52-,53-/m1/s1
• InChIKey: MUWXCNZZALLNTM-ULLINPLHSA-N
• XLogP: 4.76
• 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	1017.11
LogP ≤ 5	4.76
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-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 90387334) is 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC3CCCN(C(=O)OCOC(=O)CCC(=O)N[C@@H](C(=O)OCC(=O)[C@]4(O)CCC5C6CCC7=CC(=O)C=C[C@@]7(C)C6C(O)C[C@]54C)C(C)C)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MUWXCNZZALLNTM-ULLINPLHSA-N. The full InChI is InChI=1S/C53H65FN4O15/c1-27(2)43(49(67)71-25-39(61)53(69)17-15-35-32-11-8-29-19-31(59)14-16-51(29,3)42(32)38(60)21-52(35,53)4)55-40(62)12-13-41(63)72-26-73-50(68)57-18-6-7-28-22-56(24-37(28)57)45-36(54)20-33-44(47(45)70-5)58(30-9-10-30)23-34(46(33)64)48(65)66/h14,16,19-20,23,27-28,30,32,35,37-38,42-43,60,69H,6-13,15,17-18,21-22,24-26H2,1-5H3,(H,55,62)(H,65,66)/t28?,32?,35?,37?,38?,42?,43-,51-,52-,53-/m1/s1.

What are the key properties of 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1017.11 g/mol, XLogP of 4.76, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[1-[[4-[[(2R)-1-[2-[(10S,11R,13R,17S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90387334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).