benzyl (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-diene-6-carboxylate

C31H35F2NO6 — CID 58392807

IUPACbenzyl (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-diene-6-carboxylate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)OCc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C31H35F2NO6/c1-28-9-8-20(36)11-23(28)24(32)12-22-21-10-19-14-34(27(39)40-16-18-6-4-3-5-7-18)17-30(19,26(38)15-35)29(21,2)13-25(37)31(22,28)33/h3-9,11,19,21-22,24-25,35,37H,10,12-17H2,1-2H3/t19-,21-,22-,24-,25-,28-,29-,30+,31-/m0/s1
InChIKeyIUXZJQJIZXIMIP-FUKCFPEZSA-N
MW555.62 g/mol
LogP3.73
Rot. Bonds4

About benzyl (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-diene-6-carboxylate

benzyl (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-diene-6-carboxylate (PubChem CID 58392807) has the molecular formula C31H35F2NO6 and a molecular weight of 555.62 g/mol. Its IUPAC name is benzyl (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-diene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (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-diene-6-carboxylate
PubChem CID58392807
Molecular FormulaC31H35F2NO6
Molecular Weight555.62 g/mol
Exact Mass555.24
IUPAC Namebenzyl (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-diene-6-carboxylate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)OCc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C31H35F2NO6/c1-28-9-8-20(36)11-23(28)24(32)12-22-21-10-19-14-34(27(39)40-16-18-6-4-3-5-7-18)17-30(19,26(38)15-35)29(21,2)13-25(37)31(22,28)33/h3-9,11,19,21-22,24-25,35,37H,10,12-17H2,1-2H3/t19-,21-,22-,24-,25-,28-,29-,30+,31-/m0/s1
InChIKeyIUXZJQJIZXIMIP-FUKCFPEZSA-N
XLogP3.73
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (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-diene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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-diene-6-carboxylate?
The IUPAC name of benzyl (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-diene-6-carboxylate (CID 58392807) is benzyl (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-diene-6-carboxylate.
What is the SMILES notation for benzyl (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-diene-6-carboxylate?
The canonical SMILES for benzyl (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-diene-6-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)OCc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of benzyl (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-diene-6-carboxylate?
The InChIKey is IUXZJQJIZXIMIP-FUKCFPEZSA-N. The full InChI is InChI=1S/C31H35F2NO6/c1-28-9-8-20(36)11-23(28)24(32)12-22-21-10-19-14-34(27(39)40-16-18-6-4-3-5-7-18)17-30(19,26(38)15-35)29(21,2)13-25(37)31(22,28)33/h3-9,11,19,21-22,24-25,35,37H,10,12-17H2,1-2H3/t19-,21-,22-,24-,25-,28-,29-,30+,31-/m0/s1.
What are the key properties of benzyl (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-diene-6-carboxylate?
benzyl (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-diene-6-carboxylate has a molecular weight of 555.62 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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-diene-6-carboxylate is sourced from PubChem (CID 58392807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).