[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate

C37H39Br2NO10 — CID 24868936

IUPAC[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C\C[C@@H](Cc4cccc(Br)c4)C(=O)O[C@H]3[C@@H](OC)O[C@@H]2CO)cc1
InChIInChI=1S/C37H39Br2NO10/c1-45-29-15-13-28(14-16-29)40-37(44)50-31-30(21-41)47-36(46-2)33-32(31)48-34(42)24(17-22-7-5-11-26(38)19-22)9-3-4-10-25(35(43)49-33)18-23-8-6-12-27(39)20-23/h3-8,11-16,19-20,24-25,30-33,36,41H,9-10,17-18,21H2,1-2H3,(H,40,44)/b4-3-/t24-,25-,30+,31+,32-,33+,36-/m0/s1
InChIKeyAJUNRHNQPPBGKC-BUXWGWORSA-N
MW817.52 g/mol
LogP6.39
Rot. Bonds9

About [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate

[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 24868936) has the molecular formula C37H39Br2NO10 and a molecular weight of 817.52 g/mol. Its IUPAC name is [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate
PubChem CID24868936
Molecular FormulaC37H39Br2NO10
Molecular Weight817.52 g/mol
Exact Mass815.09
IUPAC Name[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C\C[C@@H](Cc4cccc(Br)c4)C(=O)O[C@H]3[C@@H](OC)O[C@@H]2CO)cc1
InChIInChI=1S/C37H39Br2NO10/c1-45-29-15-13-28(14-16-29)40-37(44)50-31-30(21-41)47-36(46-2)33-32(31)48-34(42)24(17-22-7-5-11-26(38)19-22)9-3-4-10-25(35(43)49-33)18-23-8-6-12-27(39)20-23/h3-8,11-16,19-20,24-25,30-33,36,41H,9-10,17-18,21H2,1-2H3,(H,40,44)/b4-3-/t24-,25-,30+,31+,32-,33+,36-/m0/s1
InChIKeyAJUNRHNQPPBGKC-BUXWGWORSA-N
XLogP6.39
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.52
LogP ≤ 56.39
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,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate with MolForge

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Related Compounds

[(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-(3-fluorophenyl)carbamate
CID 44634692
[(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,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
[(1S,4R,6Z,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] 4-bromobenzoate
CID 24868645
[(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,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
CID 6613546
[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis[2-(butylamino)-2-oxoethyl]-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 6613603
[(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
[(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] benzoate
CID 6613649
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
CID 23777015
[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate (CID 24868936) is [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@H]2[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C\C[C@@H](Cc4cccc(Br)c4)C(=O)O[C@H]3[C@@H](OC)O[C@@H]2CO)cc1.
What is the InChIKey of [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is AJUNRHNQPPBGKC-BUXWGWORSA-N. The full InChI is InChI=1S/C37H39Br2NO10/c1-45-29-15-13-28(14-16-29)40-37(44)50-31-30(21-41)47-36(46-2)33-32(31)48-34(42)24(17-22-7-5-11-26(38)19-22)9-3-4-10-25(35(43)49-33)18-23-8-6-12-27(39)20-23/h3-8,11-16,19-20,24-25,30-33,36,41H,9-10,17-18,21H2,1-2H3,(H,40,44)/b4-3-/t24-,25-,30+,31+,32-,33+,36-/m0/s1.
What are the key properties of [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate?
[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 817.52 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 24868936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).