[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

C24H28F2N2O5 — CID 13022947

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]12NN=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/C24H28F2N2O5/c1-12(29)33-11-20(32)24-13(10-27-28-24)6-15-16-8-18(25)17-7-14(30)4-5-21(17,2)23(16,26)19(31)9-22(15,24)3/h4-5,7,10,13,15-16,18-19,28,31H,6,8-9,11H2,1-3H3/t13-,15-,16-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKeyYWVJRBWFJSZGML-NECMWHKCSA-N
MW462.49 g/mol
LogP1.99
Rot. Bonds3

About [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

[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 (PubChem CID 13022947) has the molecular formula C24H28F2N2O5 and a molecular weight of 462.49 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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate
PubChem CID13022947
Molecular FormulaC24H28F2N2O5
Molecular Weight462.49 g/mol
Exact Mass462.20
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]12NN=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/C24H28F2N2O5/c1-12(29)33-11-20(32)24-13(10-27-28-24)6-15-16-8-18(25)17-7-14(30)4-5-21(17,2)23(16,26)19(31)9-22(15,24)3/h4-5,7,10,13,15-16,18-19,28,31H,6,8-9,11H2,1-3H3/t13-,15-,16-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKeyYWVJRBWFJSZGML-NECMWHKCSA-N
XLogP1.99
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[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] butanoate
CID 91668022
[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
[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
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(4-methoxyphenyl)-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 67352786
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
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
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-(2-bromoacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797259
[2-[(9R,10R,13S,17S)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 16757681
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-ethoxyacetyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146440231
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146436135
[2-[(8S,9R,10S,13S,14S,17R)-6-fluoro-9,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70552504

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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate (CID 13022947) is [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.
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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12NN=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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate?
The InChIKey is YWVJRBWFJSZGML-NECMWHKCSA-N. The full InChI is InChI=1S/C24H28F2N2O5/c1-12(29)33-11-20(32)24-13(10-27-28-24)6-15-16-8-18(25)17-7-14(30)4-5-21(17,2)23(16,26)19(31)9-22(15,24)3/h4-5,7,10,13,15-16,18-19,28,31H,6,8-9,11H2,1-3H3/t13-,15-,16-,18-,19-,21-,22-,23-,24-/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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate has a molecular weight of 462.49 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 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-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 13022947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).