(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide

C59H92N2O14 — CID 10418621

IUPAC(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
SMILESCCC(C(O)C/C=C(\C)C(O)CC(OC)C(C)C(=O)NC(C(=O)NC1C(=O)OC(c2ccccc2)C1C)C(C)C)C(O)C(C)/C=C/C=C/C1CC(OC)CC(CC/C(C)=C/C=C/C2COC(C)C(C)(O)C2O)(OC)O1
InChIInChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+
InChIKeyOTPHGOIPHMPUPP-IUECHDAESA-N
MW1053.38 g/mol
LogP6.75
Rot. Bonds27

About (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide

(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide (PubChem CID 10418621) has the molecular formula C59H92N2O14 and a molecular weight of 1053.38 g/mol. Its IUPAC name is (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide.

Molecular Properties

Compound Name(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
PubChem CID10418621
Molecular FormulaC59H92N2O14
Molecular Weight1053.38 g/mol
Exact Mass1052.65
IUPAC Name(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
SMILESCCC(C(O)C/C=C(\C)C(O)CC(OC)C(C)C(=O)NC(C(=O)NC1C(=O)OC(c2ccccc2)C1C)C(C)C)C(O)C(C)/C=C/C=C/C1CC(OC)CC(CC/C(C)=C/C=C/C2COC(C)C(C)(O)C2O)(OC)O1
InChIInChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+
InChIKeyOTPHGOIPHMPUPP-IUECHDAESA-N
XLogP6.75
TPSA231.80 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.38
LogP ≤ 56.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide?
The IUPAC name of (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide (CID 10418621) is (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide.
What is the SMILES notation for (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide?
The canonical SMILES for (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide is CCC(C(O)C/C=C(\C)C(O)CC(OC)C(C)C(=O)NC(C(=O)NC1C(=O)OC(c2ccccc2)C1C)C(C)C)C(O)C(C)/C=C/C=C/C1CC(OC)CC(CC/C(C)=C/C=C/C2COC(C)C(C)(O)C2O)(OC)O1.
What is the InChIKey of (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide?
The InChIKey is OTPHGOIPHMPUPP-IUECHDAESA-N. The full InChI is InChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+.
What are the key properties of (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide?
(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide has a molecular weight of 1053.38 g/mol, XLogP of 6.75, 27 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide is sourced from PubChem (CID 10418621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).