[(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

C35H49N3O13 — CID 6613603

IUPAC[(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
SMILESCCCCNC(=O)C[C@H]1CC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@@H]2[C@@H](OC)O[C@H](CO)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H]2OC1=O
InChIInChI=1S/C35H49N3O13/c1-4-6-14-36-27(40)16-21-10-8-9-11-22(17-28(41)37-15-7-5-2)33(43)50-31-30(49-32(21)42)29(26(19-39)48-34(31)45-3)51-35(44)38-23-12-13-24-25(18-23)47-20-46-24/h8-9,12-13,18,21-22,26,29-31,34,39H,4-7,10-11,14-17,19-20H2,1-3H3,(H,36,40)(H,37,41)(H,38,44)/t21-,22-,26-,29-,30+,31+,34+/m1/s1
InChIKeyOTLJKPHYNULNHG-MOITWVMXSA-N
MW719.78 g/mol
LogP2.71
Rot. Bonds14

About [(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

[(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 (PubChem CID 6613603) has the molecular formula C35H49N3O13 and a molecular weight of 719.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6613603
Molecular FormulaC35H49N3O13
Molecular Weight719.78 g/mol
Exact Mass719.33
IUPAC Name[(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
SMILESCCCCNC(=O)C[C@H]1CC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@@H]2[C@@H](OC)O[C@H](CO)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H]2OC1=O
InChIInChI=1S/C35H49N3O13/c1-4-6-14-36-27(40)16-21-10-8-9-11-22(17-28(41)37-15-7-5-2)33(43)50-31-30(49-32(21)42)29(26(19-39)48-34(31)45-3)51-35(44)38-23-12-13-24-25(18-23)47-20-46-24/h8-9,12-13,18,21-22,26,29-31,34,39H,4-7,10-11,14-17,19-20H2,1-3H3,(H,36,40)(H,37,41)(H,38,44)/t21-,22-,26-,29-,30+,31+,34+/m1/s1
InChIKeyOTLJKPHYNULNHG-MOITWVMXSA-N
XLogP2.71
TPSA206.28 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.78
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 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[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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCNC(=O)C[C@H]1CC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@@H]2[C@@H](OC)O[C@H](CO)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H]2OC1=O.
What is the InChIKey of [(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?
The InChIKey is OTLJKPHYNULNHG-MOITWVMXSA-N. The full InChI is InChI=1S/C35H49N3O13/c1-4-6-14-36-27(40)16-21-10-8-9-11-22(17-28(41)37-15-7-5-2)33(43)50-31-30(49-32(21)42)29(26(19-39)48-34(31)45-3)51-35(44)38-23-12-13-24-25(18-23)47-20-46-24/h8-9,12-13,18,21-22,26,29-31,34,39H,4-7,10-11,14-17,19-20H2,1-3H3,(H,36,40)(H,37,41)(H,38,44)/t21-,22-,26-,29-,30+,31+,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 719.78 g/mol, XLogP of 2.71, 14 rotatable bonds, 4 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[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 is sourced from PubChem (CID 6613603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).