(1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one

C38H43NO7 — CID 162823796

IUPAC(1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one
SMILESCOc1cc([C@H]2CC(=O)C[C@H](O)[C@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@@H]2CCCC[C@@]32c2ccc(O)c(O)c2)c(CO)cc1O
InChIInChI=1S/C38H43NO7/c1-46-35-20-30(26(22-40)16-33(35)44)29-18-28(41)19-34(45)37-25(11-10-24(29)15-23-7-3-2-4-8-23)21-39-36-9-5-6-14-38(36,37)27-12-13-31(42)32(43)17-27/h2-4,7-8,12-13,16-17,20,24-25,29,34,36-37,39-40,42-45H,5-6,9,14-15,18-19,21-22H2,1H3/t24-,25+,29-,34-,36+,37+,38-/m0/s1
InChIKeyWXYFQCJLZBNVAB-WQYBGNSWSA-N
MW625.76 g/mol
LogP4.69
Rot. Bonds6

About (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one

(1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one (PubChem CID 162823796) has the molecular formula C38H43NO7 and a molecular weight of 625.76 g/mol. Its IUPAC name is (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one.

Molecular Properties

Compound Name(1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one
PubChem CID162823796
Molecular FormulaC38H43NO7
Molecular Weight625.76 g/mol
Exact Mass625.30
IUPAC Name(1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one
SMILESCOc1cc([C@H]2CC(=O)C[C@H](O)[C@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@@H]2CCCC[C@@]32c2ccc(O)c(O)c2)c(CO)cc1O
InChIInChI=1S/C38H43NO7/c1-46-35-20-30(26(22-40)16-33(35)44)29-18-28(41)19-34(45)37-25(11-10-24(29)15-23-7-3-2-4-8-23)21-39-36-9-5-6-14-38(36,37)27-12-13-31(42)32(43)17-27/h2-4,7-8,12-13,16-17,20,24-25,29,34,36-37,39-40,42-45H,5-6,9,14-15,18-19,21-22H2,1H3/t24-,25+,29-,34-,36+,37+,38-/m0/s1
InChIKeyWXYFQCJLZBNVAB-WQYBGNSWSA-N
XLogP4.69
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one?
The IUPAC name of (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one (CID 162823796) is (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one.
What is the SMILES notation for (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one?
The canonical SMILES for (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one is COc1cc([C@H]2CC(=O)C[C@H](O)[C@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@@H]2CCCC[C@@]32c2ccc(O)c(O)c2)c(CO)cc1O.
What is the InChIKey of (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one?
The InChIKey is WXYFQCJLZBNVAB-WQYBGNSWSA-N. The full InChI is InChI=1S/C38H43NO7/c1-46-35-20-30(26(22-40)16-33(35)44)29-18-28(41)19-34(45)37-25(11-10-24(29)15-23-7-3-2-4-8-23)21-39-36-9-5-6-14-38(36,37)27-12-13-31(42)32(43)17-27/h2-4,7-8,12-13,16-17,20,24-25,29,34,36-37,39-40,42-45H,5-6,9,14-15,18-19,21-22H2,1H3/t24-,25+,29-,34-,36+,37+,38-/m0/s1.
What are the key properties of (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one?
(1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one has a molecular weight of 625.76 g/mol, XLogP of 4.69, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10R,13S,14S,18S)-13-benzyl-2-(3,4-dihydroxyphenyl)-18-hydroxy-14-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-8-azatricyclo[8.8.0.02,7]octadec-11-yn-16-one is sourced from PubChem (CID 162823796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).