N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide

C36H39NO8 — CID 174272875

About N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide

N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide (PubChem CID 174272875) has the molecular formula C36H39NO8 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide
• PubChem CID: 174272875
• Molecular Formula: C36H39NO8
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.27
• IUPAC Name: N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(NC(=O)c4cccc(CO)c4)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H39NO8/c1-34-12-11-25(40)15-23(34)9-10-26-27-16-30-36(29(42)19-39,35(27,2)17-28(41)31(26)34)45-33(44-30)22-7-4-8-24(14-22)37-32(43)21-6-3-5-20(13-21)18-38/h3-8,11-15,26-28,30-31,33,38-39,41H,9-10,16-19H2,1-2H3,(H,37,43)/t26-,27-,28-,30+,31+,33+,34-,35-,36+/m0/s1
• InChIKey: WNMTYFAKBJSFEX-UOWHYESCSA-N
• XLogP: 4.03
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide?

The IUPAC name of N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide (CID 174272875) is N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide.

What is the SMILES notation for N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide?

The canonical SMILES for N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(NC(=O)c4cccc(CO)c4)c3)O[C@]12C(=O)CO.

What is the InChIKey of N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide?

The InChIKey is WNMTYFAKBJSFEX-UOWHYESCSA-N. The full InChI is InChI=1S/C36H39NO8/c1-34-12-11-25(40)15-23(34)9-10-26-27-16-30-36(29(42)19-39,35(27,2)17-28(41)31(26)34)45-33(44-30)22-7-4-8-24(14-22)37-32(43)21-6-3-5-20(13-21)18-38/h3-8,11-15,26-28,30-31,33,38-39,41H,9-10,16-19H2,1-2H3,(H,37,43)/t26-,27-,28-,30+,31+,33+,34-,35-,36+/m0/s1.

What are the key properties of N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide?

N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide has a molecular weight of 613.71 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 174272875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).