4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate

C68H78F2N6O18 — CID 78324326

About 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate

4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate (PubChem CID 78324326) has the molecular formula C68H78F2N6O18 and a molecular weight of 1305.39 g/mol. Its IUPAC name is 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate
• PubChem CID: 78324326
• Molecular Formula: C68H78F2N6O18
• Molecular Weight: 1305.39 g/mol
• Exact Mass: 1304.53
• IUPAC Name: 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate
• SMILES: COc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)c3cn(C4CC4)c4c(OC)c(N5C[C@@H]6CCCN[C@@H]6C5)c(F)cc4c3=O)cn(C3CC3)c12
• InChI: InChI=1S/C68H78F2N6O18/c1-35-27-72(21-22-74(35)65(86)94-33-91-53(81)15-14-52(80)90-32-51(79)68(87)19-17-46-41-13-8-37-23-40(77)16-18-66(37,2)54(41)50(78)26-67(46,68)3)57-47(69)24-42-55(61(57)88-4)75(38-9-10-38)29-44(59(42)82)63(84)92-34-93-64(85)45-30-76(39-11-12-39)56-43(60(45)83)25-48(70)58(62(56)89-5)73-28-36-7-6-20-71-49(36)31-73/h16,18,23-25,29-30,35-36,38-39,41,46,49-50,54,71,78,87H,6-15,17,19-22,26-28,31-34H2,1-5H3/t35?,36-,41-,46-,49+,50-,54+,66-,67-,68-/m0/s1
• InChIKey: LFDDSRSXYOCVBR-LLZBUGOQSA-N
• XLogP: 6.49
• TPSA: 290.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.39
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate?

The IUPAC name of 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate (CID 78324326) is 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate?

The canonical SMILES for 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate is COc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)c3cn(C4CC4)c4c(OC)c(N5C[C@@H]6CCCN[C@@H]6C5)c(F)cc4c3=O)cn(C3CC3)c12.

What is the InChIKey of 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate?

The InChIKey is LFDDSRSXYOCVBR-LLZBUGOQSA-N. The full InChI is InChI=1S/C68H78F2N6O18/c1-35-27-72(21-22-74(35)65(86)94-33-91-53(81)15-14-52(80)90-32-51(79)68(87)19-17-46-41-13-8-37-23-40(77)16-18-66(37,2)54(41)50(78)26-67(46,68)3)57-47(69)24-42-55(61(57)88-4)75(38-9-10-38)29-44(59(42)82)63(84)92-34-93-64(85)45-30-76(39-11-12-39)56-43(60(45)83)25-48(70)58(62(56)89-5)73-28-36-7-6-20-71-49(36)31-73/h16,18,23-25,29-30,35-36,38-39,41,46,49-50,54,71,78,87H,6-15,17,19-22,26-28,31-34H2,1-5H3/t35?,36-,41-,46-,49+,50-,54+,66-,67-,68-/m0/s1.

What are the key properties of 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate?

4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate has a molecular weight of 1305.39 g/mol, XLogP of 6.49, 18 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[4-[3-[[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethoxycarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethyl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethyl] butanedioate is sourced from PubChem (CID 78324326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).