[(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

C40H68N2O11 — CID 90278652

IUPAC[(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
SMILESCCC(=O)OC1CC(=O)OC(C)C/C=C/C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C(OC2OC(C)C(C)C(N(C)C)C2O)C1OC
InChIInChI=1S/C40H68N2O11/c1-12-33(44)51-32-23-34(45)48-25(3)16-14-13-15-17-31(52-35-19-18-30(41(7)8)28(6)49-35)24(2)22-29(20-21-43)38(39(32)47-11)53-40-37(46)36(42(9)10)26(4)27(5)50-40/h13-15,17,21,24-32,35-40,46H,12,16,18-20,22-23H2,1-11H3/b14-13+,17-15+
InChIKeyOHASHFXGXAMEEE-SEKSTKPOSA-N
MW752.99 g/mol
LogP4.29
Rot. Bonds11

About [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

[(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (PubChem CID 90278652) has the molecular formula C40H68N2O11 and a molecular weight of 752.99 g/mol. Its IUPAC name is [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

Molecular Properties

Compound Name[(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
PubChem CID90278652
Molecular FormulaC40H68N2O11
Molecular Weight752.99 g/mol
Exact Mass752.48
IUPAC Name[(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
SMILESCCC(=O)OC1CC(=O)OC(C)C/C=C/C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C(OC2OC(C)C(C)C(N(C)C)C2O)C1OC
InChIInChI=1S/C40H68N2O11/c1-12-33(44)51-32-23-34(45)48-25(3)16-14-13-15-17-31(52-35-19-18-30(41(7)8)28(6)49-35)24(2)22-29(20-21-43)38(39(32)47-11)53-40-37(46)36(42(9)10)26(4)27(5)50-40/h13-15,17,21,24-32,35-40,46H,12,16,18-20,22-23H2,1-11H3/b14-13+,17-15+
InChIKeyOHASHFXGXAMEEE-SEKSTKPOSA-N
XLogP4.29
TPSA142.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
The IUPAC name of [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (CID 90278652) is [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.
What is the SMILES notation for [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
The canonical SMILES for [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C(OC2OC(C)C(C)C(N(C)C)C2O)C1OC.
What is the InChIKey of [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
The InChIKey is OHASHFXGXAMEEE-SEKSTKPOSA-N. The full InChI is InChI=1S/C40H68N2O11/c1-12-33(44)51-32-23-34(45)48-25(3)16-14-13-15-17-31(52-35-19-18-30(41(7)8)28(6)49-35)24(2)22-29(20-21-43)38(39(32)47-11)53-40-37(46)36(42(9)10)26(4)27(5)50-40/h13-15,17,21,24-32,35-40,46H,12,16,18-20,22-23H2,1-11H3/b14-13+,17-15+.
What are the key properties of [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
[(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate has a molecular weight of 752.99 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is sourced from PubChem (CID 90278652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).