[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate

C35H62N2O8 — CID 11490626

IUPAC[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@@H]2OC(C)(C)O[C@H](/C=C/C(C)C)[C@@H]2O)C(=O)N(C)C1
InChIInChI=1S/C35H62N2O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)43-26-21-22-27(34(41)37(6)24-26)36-33(40)32(42-7)31-30(39)28(23-20-25(2)3)44-35(4,5)45-31/h20,23,25-28,30-32,39H,8-19,21-22,24H2,1-7H3,(H,36,40)/b23-20+/t26-,27-,28+,30-,31+,32+/m0/s1
InChIKeyMAHZXPXXZDHMMI-HULSZHGKSA-N
MW638.89 g/mol
LogP5.44
Rot. Bonds19

About [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate

[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate (PubChem CID 11490626) has the molecular formula C35H62N2O8 and a molecular weight of 638.89 g/mol. Its IUPAC name is [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate
PubChem CID11490626
Molecular FormulaC35H62N2O8
Molecular Weight638.89 g/mol
Exact Mass638.45
IUPAC Name[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@@H]2OC(C)(C)O[C@H](/C=C/C(C)C)[C@@H]2O)C(=O)N(C)C1
InChIInChI=1S/C35H62N2O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)43-26-21-22-27(34(41)37(6)24-26)36-33(40)32(42-7)31-30(39)28(23-20-25(2)3)44-35(4,5)45-31/h20,23,25-28,30-32,39H,8-19,21-22,24H2,1-7H3,(H,36,40)/b23-20+/t26-,27-,28+,30-,31+,32+/m0/s1
InChIKeyMAHZXPXXZDHMMI-HULSZHGKSA-N
XLogP5.44
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
The IUPAC name of [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate (CID 11490626) is [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate.
What is the SMILES notation for [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
The canonical SMILES for [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@@H]2OC(C)(C)O[C@H](/C=C/C(C)C)[C@@H]2O)C(=O)N(C)C1.
What is the InChIKey of [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
The InChIKey is MAHZXPXXZDHMMI-HULSZHGKSA-N. The full InChI is InChI=1S/C35H62N2O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)43-26-21-22-27(34(41)37(6)24-26)36-33(40)32(42-7)31-30(39)28(23-20-25(2)3)44-35(4,5)45-31/h20,23,25-28,30-32,39H,8-19,21-22,24H2,1-7H3,(H,36,40)/b23-20+/t26-,27-,28+,30-,31+,32+/m0/s1.
What are the key properties of [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
[(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate has a molecular weight of 638.89 g/mol, XLogP of 5.44, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[[(2R)-2-[(4R,5S,6R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] tetradecanoate is sourced from PubChem (CID 11490626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).