[(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

C38H36N2O11 — CID 6613648

IUPAC[(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
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-UEFCVIIMSA-N
MW696.71 g/mol
LogP4.75
Rot. Bonds8

About [(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

[(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 (PubChem CID 6613648) has the molecular formula C38H36N2O11 and a molecular weight of 696.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6613648
Molecular FormulaC38H36N2O11
Molecular Weight696.71 g/mol
Exact Mass696.23
IUPAC Name[(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
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-UEFCVIIMSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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,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?
The InChIKey is FJENXWDHHIATIM-UEFCVIIMSA-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,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?
[(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 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,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 is sourced from PubChem (CID 6613648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).