4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate

C80H90F2N6O28 — CID 140652591

About 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate

4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate (PubChem CID 140652591) has the molecular formula C80H90F2N6O28 and a molecular weight of 1621.61 g/mol. Its IUPAC name is 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate.

Molecular Properties

• Compound Name: 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate
• PubChem CID: 140652591
• Molecular Formula: C80H90F2N6O28
• Molecular Weight: 1621.61 g/mol
• Exact Mass: 1620.58
• IUPAC Name: 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate
• SMILES: COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)OCC(COC(=O)OCOC(=O)c3cn(C4CC4)c4c(OC)c(N5CCN(Cc6oc(=O)oc6C)C(C)C5)c(F)cc4c3=O)OC(=O)CCC(=O)OCC(=O)[C@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@@]6(C)C5C(O)C[C@]43C)cn(C3CC3)c12
• InChI: InChI=1S/C80H90F2N6O28/c1-40-29-85(23-21-83(40)33-58-42(3)112-76(100)115-58)66-55(81)26-50-64(70(66)103-7)87(45-10-11-45)31-52(68(50)94)72(96)108-38-110-74(98)106-35-48(114-62(93)16-15-61(92)105-37-60(91)80(102)20-18-54-49-14-9-44-25-47(89)17-19-78(44,5)63(49)57(90)28-79(54,80)6)36-107-75(99)111-39-109-73(97)53-32-88(46-12-13-46)65-51(69(53)95)27-56(82)67(71(65)104-8)86-24-22-84(41(2)30-86)34-59-43(4)113-77(101)116-59/h17,19,25-27,31-32,40-41,45-46,48-49,54,57,63,90,102H,9-16,18,20-24,28-30,33-39H2,1-8H3/t40?,41?,48?,49-,54-,57?,63?,78-,79-,80-/m1/s1
• InChIKey: FZVMTEAWCMDECM-VPVIUKFZSA-N
• XLogP: 7.46
• TPSA: 412.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.61
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate?

The IUPAC name of 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate (CID 140652591) is 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate.

What is the SMILES notation for 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate?

The canonical SMILES for 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate is COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)OCC(COC(=O)OCOC(=O)c3cn(C4CC4)c4c(OC)c(N5CCN(Cc6oc(=O)oc6C)C(C)C5)c(F)cc4c3=O)OC(=O)CCC(=O)OCC(=O)[C@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@@]6(C)C5C(O)C[C@]43C)cn(C3CC3)c12.

What is the InChIKey of 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate?

The InChIKey is FZVMTEAWCMDECM-VPVIUKFZSA-N. The full InChI is InChI=1S/C80H90F2N6O28/c1-40-29-85(23-21-83(40)33-58-42(3)112-76(100)115-58)66-55(81)26-50-64(70(66)103-7)87(45-10-11-45)31-52(68(50)94)72(96)108-38-110-74(98)106-35-48(114-62(93)16-15-61(92)105-37-60(91)80(102)20-18-54-49-14-9-44-25-47(89)17-19-78(44,5)63(49)57(90)28-79(54,80)6)36-107-75(99)111-39-109-73(97)53-32-88(46-12-13-46)65-51(69(53)95)27-56(82)67(71(65)104-8)86-24-22-84(41(2)30-86)34-59-43(4)113-77(101)116-59/h17,19,25-27,31-32,40-41,45-46,48-49,54,57,63,90,102H,9-16,18,20-24,28-30,33-39H2,1-8H3/t40?,41?,48?,49-,54-,57?,63?,78-,79-,80-/m1/s1.

What are the key properties of 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate?

4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate has a molecular weight of 1621.61 g/mol, XLogP of 7.46, 27 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[1,3-bis[[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]oxymethoxycarbonyloxy]propan-2-yl] 1-O-[2-[(8R,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] butanedioate is sourced from PubChem (CID 140652591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).