[(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

C39H37N3O13 — CID 6613645

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] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@@H]12
InChIInChI=1S/C39H37N3O13/c1-47-38-35-34(33(30(19-43)52-38)55-39(46)40-23-14-15-28-29(18-23)49-20-48-28)53-36(44)21(16-31-41-24-10-4-6-12-26(24)50-31)8-2-3-9-22(37(45)54-35)17-32-42-25-11-5-7-13-27(25)51-32/h2-7,10-15,18,21-22,30,33-35,38,43H,8-9,16-17,19-20H2,1H3,(H,40,46)/t21-,22-,30-,33+,34+,35-,38+/m1/s1
InChIKeyQLSZMWCFSDNLII-XSOWKJNSSA-N
MW755.73 g/mol
LogP4.87
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] N-(1,3-benzodioxol-5-yl)carbamate

[(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 (PubChem CID 6613645) has the molecular formula C39H37N3O13 and a molecular weight of 755.73 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] N-(1,3-benzodioxol-5-yl)carbamate.

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] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID6613645
Molecular FormulaC39H37N3O13
Molecular Weight755.73 g/mol
Exact Mass755.23
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] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]2OC(=O)[C@@H](Cc3nc4ccccc4o3)CC=CC[C@H](Cc3nc4ccccc4o3)C(=O)O[C@@H]12
InChIInChI=1S/C39H37N3O13/c1-47-38-35-34(33(30(19-43)52-38)55-39(46)40-23-14-15-28-29(18-23)49-20-48-28)53-36(44)21(16-31-41-24-10-4-6-12-26(24)50-31)8-2-3-9-22(37(45)54-35)17-32-42-25-11-5-7-13-27(25)51-32/h2-7,10-15,18,21-22,30,33-35,38,43H,8-9,16-17,19-20H2,1H3,(H,40,46)/t21-,22-,30-,33+,34+,35-,38+/m1/s1
InChIKeyQLSZMWCFSDNLII-XSOWKJNSSA-N
XLogP4.87
TPSA200.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.73
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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] N-(1,3-benzodioxol-5-yl)carbamate 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] N-(1,3-benzodioxol-5-yl)carbamate?
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] N-(1,3-benzodioxol-5-yl)carbamate (CID 6613645) 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] N-(1,3-benzodioxol-5-yl)carbamate.
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] N-(1,3-benzodioxol-5-yl)carbamate?
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] N-(1,3-benzodioxol-5-yl)carbamate is CO[C@H]1O[C@H](CO)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[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] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is QLSZMWCFSDNLII-XSOWKJNSSA-N. The full InChI is InChI=1S/C39H37N3O13/c1-47-38-35-34(33(30(19-43)52-38)55-39(46)40-23-14-15-28-29(18-23)49-20-48-28)53-36(44)21(16-31-41-24-10-4-6-12-26(24)50-31)8-2-3-9-22(37(45)54-35)17-32-42-25-11-5-7-13-27(25)51-32/h2-7,10-15,18,21-22,30,33-35,38,43H,8-9,16-17,19-20H2,1H3,(H,40,46)/t21-,22-,30-,33+,34+,35-,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] N-(1,3-benzodioxol-5-yl)carbamate?
[(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 has a molecular weight of 755.73 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 15 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] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 6613645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).