[(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate

C38H43NO10 — CID 23899970

IUPAC[(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate
SMILESCOc1cccc(C)c1NC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](Cc3ccccc3)C/C=C/C[C@H](Cc3ccccc3)C(=O)O[C@H]2[C@@H](OC)O[C@@H]1CO
InChIInChI=1S/C38H43NO10/c1-24-13-12-20-29(44-2)31(24)39-38(43)49-32-30(23-40)46-37(45-3)34-33(32)47-35(41)27(21-25-14-6-4-7-15-25)18-10-11-19-28(36(42)48-34)22-26-16-8-5-9-17-26/h4-17,20,27-28,30,32-34,37,40H,18-19,21-23H2,1-3H3,(H,39,43)/b11-10+/t27-,28-,30-,32-,33+,34-,37+/m1/s1
InChIKeyXDOOBIZEQYTHKN-SJBPWELVSA-N
MW673.76 g/mol
LogP5.18
Rot. Bonds9

About [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate

[(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate (PubChem CID 23899970) has the molecular formula C38H43NO10 and a molecular weight of 673.76 g/mol. Its IUPAC name is [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate
PubChem CID23899970
Molecular FormulaC38H43NO10
Molecular Weight673.76 g/mol
Exact Mass673.29
IUPAC Name[(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate
SMILESCOc1cccc(C)c1NC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](Cc3ccccc3)C/C=C/C[C@H](Cc3ccccc3)C(=O)O[C@H]2[C@@H](OC)O[C@@H]1CO
InChIInChI=1S/C38H43NO10/c1-24-13-12-20-29(44-2)31(24)39-38(43)49-32-30(23-40)46-37(45-3)34-33(32)47-35(41)27(21-25-14-6-4-7-15-25)18-10-11-19-28(36(42)48-34)22-26-16-8-5-9-17-26/h4-17,20,27-28,30,32-34,37,40H,18-19,21-23H2,1-3H3,(H,39,43)/b11-10+/t27-,28-,30-,32-,33+,34-,37+/m1/s1
InChIKeyXDOOBIZEQYTHKN-SJBPWELVSA-N
XLogP5.18
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate with MolForge

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Related Compounds

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11'-(2-amino-3-(4"-O-methyl-alpha-rhamnopyranosyloxy)phenyl)undecanoic acid
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11'-[2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl]undecanoic acid
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9'-(2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl)nonanoic acid
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8-(4'-O-methyl-alpha-rhamnopyranosyloxy)-3,4-dihydroquinolin-2(1H)-one
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sodium;2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate;8-methoxy-4-methyl-1H-quinolin-2-one
CID 117591249
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate
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3-Ethyl-8-methoxy-4-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)quinolin-2(1H)-one
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[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate
CID 23863711
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(2-methoxy-6-methylphenyl)carbamate
CID 24003337

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate?
The IUPAC name of [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate (CID 23899970) is [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate.
What is the SMILES notation for [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate?
The canonical SMILES for [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate is COc1cccc(C)c1NC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](Cc3ccccc3)C/C=C/C[C@H](Cc3ccccc3)C(=O)O[C@H]2[C@@H](OC)O[C@@H]1CO.
What is the InChIKey of [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate?
The InChIKey is XDOOBIZEQYTHKN-SJBPWELVSA-N. The full InChI is InChI=1S/C38H43NO10/c1-24-13-12-20-29(44-2)31(24)39-38(43)49-32-30(23-40)46-37(45-3)34-33(32)47-35(41)27(21-25-14-6-4-7-15-25)18-10-11-19-28(36(42)48-34)22-26-16-8-5-9-17-26/h4-17,20,27-28,30,32-34,37,40H,18-19,21-23H2,1-3H3,(H,39,43)/b11-10+/t27-,28-,30-,32-,33+,34-,37+/m1/s1.
What are the key properties of [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate?
[(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate has a molecular weight of 673.76 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6E,9R,12R,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] N-(2-methoxy-6-methylphenyl)carbamate is sourced from PubChem (CID 23899970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).