(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H36F2O6 — CID 56681836

IUPAC(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C35H36F2O6/c1-32-13-12-23(39)15-26(32)27(36)16-25-24-17-30-35(29(41)19-38,33(24,2)18-28(40)34(25,32)37)43-31(42-30)22-10-8-21(9-11-22)14-20-6-4-3-5-7-20/h3-13,15,24-25,27-28,30-31,38,40H,14,16-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
InChIKeyNRTDTGFGTBFMPP-BFQQSILCSA-N
MW590.66 g/mol
LogP4.92
Rot. Bonds5

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 56681836) has the molecular formula C35H36F2O6 and a molecular weight of 590.66 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID56681836
Molecular FormulaC35H36F2O6
Molecular Weight590.66 g/mol
Exact Mass590.25
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C35H36F2O6/c1-32-13-12-23(39)15-26(32)27(36)16-25-24-17-30-35(29(41)19-38,33(24,2)18-28(40)34(25,32)37)43-31(42-30)22-10-8-21(9-11-22)14-20-6-4-3-5-7-20/h3-13,15,24-25,27-28,30-31,38,40H,14,16-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
InChIKeyNRTDTGFGTBFMPP-BFQQSILCSA-N
XLogP4.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 56681836) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is NRTDTGFGTBFMPP-BFQQSILCSA-N. The full InChI is InChI=1S/C35H36F2O6/c1-32-13-12-23(39)15-26(32)27(36)16-25-24-17-30-35(29(41)19-38,33(24,2)18-28(40)34(25,32)37)43-31(42-30)22-10-8-21(9-11-22)14-20-6-4-3-5-7-20/h3-13,15,24-25,27-28,30-31,38,40H,14,16-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1.
What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 590.66 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-(4-benzylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 56681836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).