[2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C66H74F2N6O17 — CID 90388329

About [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

[2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 90388329) has the molecular formula C66H74F2N6O17 and a molecular weight of 1261.34 g/mol. Its IUPAC name is [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 90388329
• Molecular Formula: C66H74F2N6O17
• Molecular Weight: 1261.34 g/mol
• Exact Mass: 1260.51
• IUPAC Name: [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)OCC(=O)[C@]6(O)CC[C@@H]7[C@H]8CCC9=CC(=O)C=C[C@@]9(C)[C@@H]8[C@H](O)C[C@]76C)cn(C6CC6)c5c4OC)CC3C)cn(C3CC3)c12
• InChI: InChI=1S/C66H74F2N6O17/c1-33-26-70(19-18-69(33)30-49-35(3)90-63(83)91-49)54-46(67)24-42-53(58(54)85-6)74(38-11-12-38)29-44(57(42)79)61(81)88-32-89-62(82)72-21-20-71(27-34(72)2)55-47(68)23-41-52(59(55)86-7)73(37-9-10-37)28-43(56(41)78)60(80)87-31-50(77)66(84)17-15-45-40-13-8-36-22-39(75)14-16-64(36,4)51(40)48(76)25-65(45,66)5/h14,16,22-24,28-29,33-34,37-38,40,45,48,51,76,84H,8-13,15,17-21,25-27,30-32H2,1-7H3/t33?,34?,40-,45-,48-,51+,64-,65-,66-/m1/s1
• InChIKey: WJXAFZPRZSPPRF-PAUUUXNISA-N
• XLogP: 7.04
• TPSA: 272.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.34
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 90388329) is [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)OCC(=O)[C@]6(O)CC[C@@H]7[C@H]8CCC9=CC(=O)C=C[C@@]9(C)[C@@H]8[C@H](O)C[C@]76C)cn(C6CC6)c5c4OC)CC3C)cn(C3CC3)c12.

What is the InChIKey of [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is WJXAFZPRZSPPRF-PAUUUXNISA-N. The full InChI is InChI=1S/C66H74F2N6O17/c1-33-26-70(19-18-69(33)30-49-35(3)90-63(83)91-49)54-46(67)24-42-53(58(54)85-6)74(38-11-12-38)29-44(57(42)79)61(81)88-32-89-62(82)72-21-20-71(27-34(72)2)55-47(68)23-41-52(59(55)86-7)73(37-9-10-37)28-43(56(41)78)60(80)87-31-50(77)66(84)17-15-45-40-13-8-36-22-39(75)14-16-64(36,4)51(40)48(76)25-65(45,66)5/h14,16,22-24,28-29,33-34,37-38,40,45,48,51,76,84H,8-13,15,17-21,25-27,30-32H2,1-7H3/t33?,34?,40-,45-,48-,51+,64-,65-,66-/m1/s1.

What are the key properties of [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

[2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 1261.34 g/mol, XLogP of 7.04, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8R,9R,10S,11R,13R,14R,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-oxoethyl] 1-cyclopropyl-7-[4-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90388329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).