[(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

C38H37N3O11 — CID 6613652

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] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@H]12
InChIInChI=1S/C38H37N3O11/c1-46-37-34-33(32(29(21-42)49-37)52-38(45)39-24-13-3-2-4-14-24)50-35(43)22(19-30-40-25-15-7-9-17-27(25)47-30)11-5-6-12-23(36(44)51-34)20-31-41-26-16-8-10-18-28(26)48-31/h2-10,13-18,22-23,29,32-34,37,42H,11-12,19-21H2,1H3,(H,39,45)/t22-,23-,29-,32-,33+,34+,37+/m1/s1
InChIKeyRJZMCDHQRAGREI-VNOBNHBRSA-N
MW711.72 g/mol
LogP5.14
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] N-phenylcarbamate

[(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 (PubChem CID 6613652) has the molecular formula C38H37N3O11 and a molecular weight of 711.72 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] N-phenylcarbamate.

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] N-phenylcarbamate
PubChem CID6613652
Molecular FormulaC38H37N3O11
Molecular Weight711.72 g/mol
Exact Mass711.24
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] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@H]12
InChIInChI=1S/C38H37N3O11/c1-46-37-34-33(32(29(21-42)49-37)52-38(45)39-24-13-3-2-4-14-24)50-35(43)22(19-30-40-25-15-7-9-17-27(25)47-30)11-5-6-12-23(36(44)51-34)20-31-41-26-16-8-10-18-28(26)48-31/h2-10,13-18,22-23,29,32-34,37,42H,11-12,19-21H2,1H3,(H,39,45)/t22-,23-,29-,32-,33+,34+,37+/m1/s1
InChIKeyRJZMCDHQRAGREI-VNOBNHBRSA-N
XLogP5.14
TPSA181.68 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 55.14
H-Bond Donors ≤ 52
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] N-phenylcarbamate with MolForge

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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] N-phenylcarbamate?
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] N-phenylcarbamate (CID 6613652) 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] N-phenylcarbamate.
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] N-phenylcarbamate?
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] N-phenylcarbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[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] N-phenylcarbamate?
The InChIKey is RJZMCDHQRAGREI-VNOBNHBRSA-N. The full InChI is InChI=1S/C38H37N3O11/c1-46-37-34-33(32(29(21-42)49-37)52-38(45)39-24-13-3-2-4-14-24)50-35(43)22(19-30-40-25-15-7-9-17-27(25)47-30)11-5-6-12-23(36(44)51-34)20-31-41-26-16-8-10-18-28(26)48-31/h2-10,13-18,22-23,29,32-34,37,42H,11-12,19-21H2,1H3,(H,39,45)/t22-,23-,29-,32-,33+,34+,37+/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] N-phenylcarbamate?
[(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 has a molecular weight of 711.72 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 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] N-phenylcarbamate is sourced from PubChem (CID 6613652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).