3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid

C33H37F2NO7 — CID 76774612

IUPAC3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid
SMILESCC(=O)OCC(=O)C12CN(Cc3cccc(C(=O)O)c3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C33H37F2NO7/c1-18(37)43-16-28(40)32-17-36(14-19-5-4-6-20(9-19)29(41)42)15-21(32)10-23-24-12-26(34)25-11-22(38)7-8-30(25,2)33(24,35)27(39)13-31(23,32)3/h4-9,11,21,23-24,26-27,39H,10,12-17H2,1-3H3,(H,41,42)
InChIKeyWGKGLHRQPMHIEA-UHFFFAOYSA-N
MW597.66 g/mol
LogP3.86
Rot. Bonds6

About 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid

3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid (PubChem CID 76774612) has the molecular formula C33H37F2NO7 and a molecular weight of 597.66 g/mol. Its IUPAC name is 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid
PubChem CID76774612
Molecular FormulaC33H37F2NO7
Molecular Weight597.66 g/mol
Exact Mass597.25
IUPAC Name3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid
SMILESCC(=O)OCC(=O)C12CN(Cc3cccc(C(=O)O)c3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C33H37F2NO7/c1-18(37)43-16-28(40)32-17-36(14-19-5-4-6-20(9-19)29(41)42)15-21(32)10-23-24-12-26(34)25-11-22(38)7-8-30(25,2)33(24,35)27(39)13-31(23,32)3/h4-9,11,21,23-24,26-27,39H,10,12-17H2,1-3H3,(H,41,42)
InChIKeyWGKGLHRQPMHIEA-UHFFFAOYSA-N
XLogP3.86
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate
CID 58392726
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-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 58392717
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58392794
S-(chloromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58392731
S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 76774676
fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 71494417
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-methylbutyl)-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58392662
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 13022947
[2-[(6R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20841886
S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 89400637
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 158711238
[2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 77445058

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid?
The IUPAC name of 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid (CID 76774612) is 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid is CC(=O)OCC(=O)C12CN(Cc3cccc(C(=O)O)c3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.
What is the InChIKey of 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid?
The InChIKey is WGKGLHRQPMHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2NO7/c1-18(37)43-16-28(40)32-17-36(14-19-5-4-6-20(9-19)29(41)42)15-21(32)10-23-24-12-26(34)25-11-22(38)7-8-30(25,2)33(24,35)27(39)13-31(23,32)3/h4-9,11,21,23-24,26-27,39H,10,12-17H2,1-3H3,(H,41,42).
What are the key properties of 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid?
3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid has a molecular weight of 597.66 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(2-acetyloxyacetyl)-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-6-yl]methyl]benzoic acid is sourced from PubChem (CID 76774612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).