[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C34H36F2N2O5 — CID 71494247

IUPAC[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]12CN(c3ccc4ccccc4n3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C34H36F2N2O5/c1-19(39)43-17-29(42)33-18-38(30-9-8-20-6-4-5-7-27(20)37-30)16-21(33)12-23-24-14-26(35)25-13-22(40)10-11-31(25,2)34(24,36)28(41)15-32(23,33)3/h4-11,13,21,23-24,26,28,41H,12,14-18H2,1-3H3/t21-,23-,24-,26-,28-,31-,32-,33-,34-/m0/s1
InChIKeyJRMPDWJZVYGDFL-MTXFRZRQSA-N
MW590.67 g/mol
LogP4.72
Rot. Bonds4

About [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 71494247) has the molecular formula C34H36F2N2O5 and a molecular weight of 590.67 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
PubChem CID71494247
Molecular FormulaC34H36F2N2O5
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]12CN(c3ccc4ccccc4n3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C34H36F2N2O5/c1-19(39)43-17-29(42)33-18-38(30-9-8-20-6-4-5-7-27(20)37-30)16-21(33)12-23-24-14-26(35)25-13-22(40)10-11-31(25,2)34(24,36)28(41)15-32(23,33)3/h4-11,13,21,23-24,26,28,41H,12,14-18H2,1-3H3/t21-,23-,24-,26-,28-,31-,32-,33-,34-/m0/s1
InChIKeyJRMPDWJZVYGDFL-MTXFRZRQSA-N
XLogP4.72
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71245432
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71245287
Acetic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-quinolin-2-ylmethyl-2,4b,5,6,6a,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
CID 71245375
Acetic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-quinolin-2-yl-2,4b,5,6,6a,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
CID 71245530
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-6b-(2-hydroxy-acetyl)-4a,6a-dimethyl-8-quinolin-2-yl-4b,5,6,6a,6b,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-2-one
CID 71245548
4b,12-Difluoro-5-hydroxy-6b-(2-hydroxy-acetyl)-4a,6a-dimethyl-8-quinolin-2-ylmethyl-4b,5,6,6a,6b,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-2-one
CID 77993131
12-Fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123518202
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71494084
(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71494085
(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71494248
[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 144519882
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;ethane
CID 144519872

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 71494247) is [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]12CN(c3ccc4ccccc4n3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is JRMPDWJZVYGDFL-MTXFRZRQSA-N. The full InChI is InChI=1S/C34H36F2N2O5/c1-19(39)43-17-29(42)33-18-38(30-9-8-20-6-4-5-7-27(20)37-30)16-21(33)12-23-24-14-26(35)25-13-22(40)10-11-31(25,2)34(24,36)28(41)15-32(23,33)3/h4-11,13,21,23-24,26,28,41H,12,14-18H2,1-3H3/t21-,23-,24-,26-,28-,31-,32-,33-,34-/m0/s1.
What are the key properties of [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 590.67 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 71494247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).