[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate

C45H54FN3O11 — CID 90389541

About [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate (PubChem CID 90389541) has the molecular formula C45H54FN3O11 and a molecular weight of 831.93 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate.

Molecular Properties

• Compound Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate
• PubChem CID: 90389541
• Molecular Formula: C45H54FN3O11
• Molecular Weight: 831.93 g/mol
• Exact Mass: 831.37
• IUPAC Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate
• SMILES: COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O[C@]3(C(=O)CO)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)cn(C3CC3)c12
• InChI: InChI=1S/C45H54FN3O11/c1-23-19-48(15-14-47(23)21-34-24(2)58-42(56)59-34)38-32(46)17-29-37(40(38)57-5)49(26-7-8-26)20-30(39(29)54)41(55)60-45(35(53)22-50)13-11-31-28-9-6-25-16-27(51)10-12-43(25,3)36(28)33(52)18-44(31,45)4/h16-17,20,23,26,28,31,33,36,50,52H,6-15,18-19,21-22H2,1-5H3/t23?,28-,31-,33-,36+,43-,44-,45-/m0/s1
• InChIKey: JWGBMVFPEMBCMW-RKBZACNVSA-N
• XLogP: 5.01
• TPSA: 181.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate?

The IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate (CID 90389541) is [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate.

What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate?

The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate is COc1c(N2CCN(Cc3oc(=O)oc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O[C@]3(C(=O)CO)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)cn(C3CC3)c12.

What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate?

The InChIKey is JWGBMVFPEMBCMW-RKBZACNVSA-N. The full InChI is InChI=1S/C45H54FN3O11/c1-23-19-48(15-14-47(23)21-34-24(2)58-42(56)59-34)38-32(46)17-29-37(40(38)57-5)49(26-7-8-26)20-30(39(29)54)41(55)60-45(35(53)22-50)13-11-31-28-9-6-25-16-27(51)10-12-43(25,3)36(28)33(52)18-44(31,45)4/h16-17,20,23,26,28,31,33,36,50,52H,6-15,18-19,21-22H2,1-5H3/t23?,28-,31-,33-,36+,43-,44-,45-/m0/s1.

What are the key properties of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate?

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate has a molecular weight of 831.93 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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-carboxylate is sourced from PubChem (CID 90389541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).