[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate

C38H36N2O11 — CID 6613649

IUPAC[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@H]12
InChIInChI=1S/C38H36N2O11/c1-45-38-34-33(32(29(21-41)48-38)49-35(42)22-11-3-2-4-12-22)50-36(43)23(19-30-39-25-15-7-9-17-27(25)46-30)13-5-6-14-24(37(44)51-34)20-31-40-26-16-8-10-18-28(26)47-31/h2-12,15-18,23-24,29,32-34,38,41H,13-14,19-21H2,1H3/t23-,24-,29-,32-,33+,34+,38+/m1/s1
InChIKeyFJENXWDHHIATIM-SPJGAKMJSA-N
MW696.71 g/mol
LogP4.75
Rot. Bonds8

About [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate

[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate (PubChem CID 6613649) has the molecular formula C38H36N2O11 and a molecular weight of 696.71 g/mol. Its IUPAC name is [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate.

Molecular Properties

Compound Name[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
PubChem CID6613649
Molecular FormulaC38H36N2O11
Molecular Weight696.71 g/mol
Exact Mass696.23
IUPAC Name[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@H]12
InChIInChI=1S/C38H36N2O11/c1-45-38-34-33(32(29(21-41)48-38)49-35(42)22-11-3-2-4-12-22)50-36(43)23(19-30-39-25-15-7-9-17-27(25)46-30)13-5-6-14-24(37(44)51-34)20-31-40-26-16-8-10-18-28(26)47-31/h2-12,15-18,23-24,29,32-34,38,41H,13-14,19-21H2,1H3/t23-,24-,29-,32-,33+,34+,38+/m1/s1
InChIKeyFJENXWDHHIATIM-SPJGAKMJSA-N
XLogP4.75
TPSA169.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate with MolForge

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Related Compounds

[(1S,4R,9R,12R,13S,15R,16S)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613648
[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
CID 6613652
[(1S,4S,9S,12S,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613585
[(1S,4R,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613542
[(1S,4R,9R,12R,13S,15R,16S)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(1,3-benzodioxol-5-yl)carbamate
CID 6613645
[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613552
[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
CID 6613811
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(1S,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613638
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
CID 126563840

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The IUPAC name of [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate (CID 6613649) is [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate.
What is the SMILES notation for [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The canonical SMILES for [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@H]12.
What is the InChIKey of [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The InChIKey is FJENXWDHHIATIM-SPJGAKMJSA-N. The full InChI is InChI=1S/C38H36N2O11/c1-45-38-34-33(32(29(21-41)48-38)49-35(42)22-11-3-2-4-12-22)50-36(43)23(19-30-39-25-15-7-9-17-27(25)46-30)13-5-6-14-24(37(44)51-34)20-31-40-26-16-8-10-18-28(26)47-31/h2-12,15-18,23-24,29,32-34,38,41H,13-14,19-21H2,1H3/t23-,24-,29-,32-,33+,34+,38+/m1/s1.
What are the key properties of [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate has a molecular weight of 696.71 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate is sourced from PubChem (CID 6613649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).