[1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C43H54FN3O8 — CID 90395107

IUPAC[1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESCc1c(F)c(N2CCN(C)CC2)c2c3c1c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)c(C)n3[C@@H](C)CO2
InChIInChI=1S/C43H54FN3O8/c1-22-21-54-37-34-30(23(2)33(44)35(37)46-17-15-45(8)16-18-46)36(50)31(24(3)47(22)34)38(51)55-40(4,5)39(52)43(53)14-12-28-27-10-9-25-19-26(48)11-13-41(25,6)32(27)29(49)20-42(28,43)7/h11,13,19,22,27-29,32,49,53H,9-10,12,14-18,20-21H2,1-8H3/t22-,27-,28-,29-,32+,41-,42-,43-/m0/s1
InChIKeyLBRHPGVPZNVFHF-MGFZDOOXSA-N
MW759.92 g/mol
LogP4.98
Rot. Bonds5

About [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

[1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 90395107) has the molecular formula C43H54FN3O8 and a molecular weight of 759.92 g/mol. Its IUPAC name is [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

Compound Name[1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
PubChem CID90395107
Molecular FormulaC43H54FN3O8
Molecular Weight759.92 g/mol
Exact Mass759.39
IUPAC Name[1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESCc1c(F)c(N2CCN(C)CC2)c2c3c1c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)c(C)n3[C@@H](C)CO2
InChIInChI=1S/C43H54FN3O8/c1-22-21-54-37-34-30(23(2)33(44)35(37)46-17-15-45(8)16-18-46)36(50)31(24(3)47(22)34)38(51)55-40(4,5)39(52)43(53)14-12-28-27-10-9-25-19-26(48)11-13-41(25,6)32(27)29(49)20-42(28,43)7/h11,13,19,22,27-29,32,49,53H,9-10,12,14-18,20-21H2,1-8H3/t22-,27-,28-,29-,32+,41-,42-,43-/m0/s1
InChIKeyLBRHPGVPZNVFHF-MGFZDOOXSA-N
XLogP4.98
TPSA138.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.92
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The IUPAC name of [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 90395107) is [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.
What is the SMILES notation for [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The canonical SMILES for [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is Cc1c(F)c(N2CCN(C)CC2)c2c3c1c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)c(C)n3[C@@H](C)CO2.
What is the InChIKey of [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The InChIKey is LBRHPGVPZNVFHF-MGFZDOOXSA-N. The full InChI is InChI=1S/C43H54FN3O8/c1-22-21-54-37-34-30(23(2)33(44)35(37)46-17-15-45(8)16-18-46)36(50)31(24(3)47(22)34)38(51)55-40(4,5)39(52)43(53)14-12-28-27-10-9-25-19-26(48)11-13-41(25,6)32(27)29(49)20-42(28,43)7/h11,13,19,22,27-29,32,49,53H,9-10,12,14-18,20-21H2,1-8H3/t22-,27-,28-,29-,32+,41-,42-,43-/m0/s1.
What are the key properties of [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
[1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 759.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(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-methyl-1-oxopropan-2-yl] (2S)-7-fluoro-2,8,12-trimethyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 90395107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).