[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

C50H65F2N5O10 — CID 78323616

About [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

[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 (PubChem CID 78323616) has the molecular formula C50H65F2N5O10 and a molecular weight of 934.09 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 78323616
• Molecular Formula: C50H65F2N5O10
• Molecular Weight: 934.09 g/mol
• Exact Mass: 933.47
• IUPAC Name: [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
• SMILES: COc1c(N2CCN(C(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)[C@@]3(O)CC[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
• InChI: InChI=1S/C50H65F2N5O10/c1-25(2)38(53)44(62)54-39(26(3)4)45(63)56-18-17-55(22-27(56)5)41-35(51)20-31-40(43(41)66-8)57(29-10-11-29)23-32(42(31)61)46(64)67-24-37(60)49(65)16-14-33-34-12-9-28-19-30(58)13-15-47(28,6)50(34,52)36(59)21-48(33,49)7/h13,15,19-20,23,25-27,29,33-34,36,38-39,59,65H,9-12,14,16-18,21-22,24,53H2,1-8H3,(H,54,62)/t27?,33-,34-,36-,38?,39?,47-,48-,49-,50-/m0/s1
• InChIKey: SVELRYHZNADXDE-JGOZUDILSA-N
• XLogP: 4.47
• TPSA: 210.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.09
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1c(N2CCN(C(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)[C@@]3(O)CC[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 [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?

The InChIKey is SVELRYHZNADXDE-JGOZUDILSA-N. The full InChI is InChI=1S/C50H65F2N5O10/c1-25(2)38(53)44(62)54-39(26(3)4)45(63)56-18-17-55(22-27(56)5)41-35(51)20-31-40(43(41)66-8)57(29-10-11-29)23-32(42(31)61)46(64)67-24-37(60)49(65)16-14-33-34-12-9-28-19-30(58)13-15-47(28,6)50(34,52)36(59)21-48(33,49)7/h13,15,19-20,23,25-27,29,33-34,36,38-39,59,65H,9-12,14,16-18,21-22,24,53H2,1-8H3,(H,54,62)/t27?,33-,34-,36-,38?,39?,47-,48-,49-,50-/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 934.09 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 78323616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).