[1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate

C50H63F2N3O12 — CID 90395052

IUPAC[1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CCN(C(=O)OC(C)OC(C)=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]3(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)c(C)n(C3CC3)c12
InChIInChI=1S/C50H63F2N3O12/c1-24-20-34-33-15-12-30-21-32(57)16-17-47(30,9)49(33,52)35(58)22-48(34,10)50(24,63)44(61)46(7,8)67-43(60)37-27(4)55(31-13-14-31)39-36(41(37)59)26(3)38(51)40(42(39)64-11)53-18-19-54(25(2)23-53)45(62)66-29(6)65-28(5)56/h16-17,21,24-25,29,31,33-35,58,63H,12-15,18-20,22-23H2,1-11H3/t24-,25?,29?,33-,34-,35-,47-,48-,49-,50-/m0/s1
InChIKeyVRTFIPIPPJWYQM-MRRMNPAJSA-N
MW936.06 g/mol
LogP6.51
Rot. Bonds9

About [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate

[1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate (PubChem CID 90395052) has the molecular formula C50H63F2N3O12 and a molecular weight of 936.06 g/mol. Its IUPAC name is [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate
PubChem CID90395052
Molecular FormulaC50H63F2N3O12
Molecular Weight936.06 g/mol
Exact Mass935.44
IUPAC Name[1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CCN(C(=O)OC(C)OC(C)=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]3(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)c(C)n(C3CC3)c12
InChIInChI=1S/C50H63F2N3O12/c1-24-20-34-33-15-12-30-21-32(57)16-17-47(30,9)49(33,52)35(58)22-48(34,10)50(24,63)44(61)46(7,8)67-43(60)37-27(4)55(31-13-14-31)39-36(41(37)59)26(3)38(51)40(42(39)64-11)53-18-19-54(25(2)23-53)45(62)66-29(6)65-28(5)56/h16-17,21,24-25,29,31,33-35,58,63H,12-15,18-20,22-23H2,1-11H3/t24-,25?,29?,33-,34-,35-,47-,48-,49-,50-/m0/s1
InChIKeyVRTFIPIPPJWYQM-MRRMNPAJSA-N
XLogP6.51
TPSA191.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.06
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate (CID 90395052) is [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate is COc1c(N2CCN(C(=O)OC(C)OC(C)=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]3(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)c(C)n(C3CC3)c12.
What is the InChIKey of [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is VRTFIPIPPJWYQM-MRRMNPAJSA-N. The full InChI is InChI=1S/C50H63F2N3O12/c1-24-20-34-33-15-12-30-21-32(57)16-17-47(30,9)49(33,52)35(58)22-48(34,10)50(24,63)44(61)46(7,8)67-43(60)37-27(4)55(31-13-14-31)39-36(41(37)59)26(3)38(51)40(42(39)64-11)53-18-19-54(25(2)23-53)45(62)66-29(6)65-28(5)56/h16-17,21,24-25,29,31,33-35,58,63H,12-15,18-20,22-23H2,1-11H3/t24-,25?,29?,33-,34-,35-,47-,48-,49-,50-/m0/s1.
What are the key properties of [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?
[1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 936.06 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90395052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).