[6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate

C42H66O14 — CID 58645392

IUPAC[6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate
SMILESC=C1/C=C/C=C/C(COC2OC(C)C(OC(=O)CC)C(OC)C2OC)C(C)OC(=O)/C=C/C(C)C(OC2OC(C)CC(OC)C2OC(=O)CC)C(C)CC1(C)O
InChIInChI=1S/C42H66O14/c1-13-32(43)54-36-29(8)53-40(39(49-12)38(36)48-11)50-23-30-18-16-15-17-26(5)42(9,46)22-25(4)35(24(3)19-20-34(45)52-28(30)7)56-41-37(55-33(44)14-2)31(47-10)21-27(6)51-41/h15-20,24-25,27-31,35-41,46H,5,13-14,21-23H2,1-4,6-12H3/b17-15+,18-16+,20-19+
InChIKeyYMMCELLBUBIEOM-HZDHKWBCSA-N
MW794.98 g/mol
LogP5.16
Rot. Bonds12

About [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate

[6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate (PubChem CID 58645392) has the molecular formula C42H66O14 and a molecular weight of 794.98 g/mol. Its IUPAC name is [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate.

Molecular Properties

Compound Name[6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate
PubChem CID58645392
Molecular FormulaC42H66O14
Molecular Weight794.98 g/mol
Exact Mass794.45
IUPAC Name[6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate
SMILESC=C1/C=C/C=C/C(COC2OC(C)C(OC(=O)CC)C(OC)C2OC)C(C)OC(=O)/C=C/C(C)C(OC2OC(C)CC(OC)C2OC(=O)CC)C(C)CC1(C)O
InChIInChI=1S/C42H66O14/c1-13-32(43)54-36-29(8)53-40(39(49-12)38(36)48-11)50-23-30-18-16-15-17-26(5)42(9,46)22-25(4)35(24(3)19-20-34(45)52-28(30)7)56-41-37(55-33(44)14-2)31(47-10)21-27(6)51-41/h15-20,24-25,27-31,35-41,46H,5,13-14,21-23H2,1-4,6-12H3/b17-15+,18-16+,20-19+
InChIKeyYMMCELLBUBIEOM-HZDHKWBCSA-N
XLogP5.16
TPSA163.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate?
The IUPAC name of [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate (CID 58645392) is [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate.
What is the SMILES notation for [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate?
The canonical SMILES for [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate is C=C1/C=C/C=C/C(COC2OC(C)C(OC(=O)CC)C(OC)C2OC)C(C)OC(=O)/C=C/C(C)C(OC2OC(C)CC(OC)C2OC(=O)CC)C(C)CC1(C)O.
What is the InChIKey of [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate?
The InChIKey is YMMCELLBUBIEOM-HZDHKWBCSA-N. The full InChI is InChI=1S/C42H66O14/c1-13-32(43)54-36-29(8)53-40(39(49-12)38(36)48-11)50-23-30-18-16-15-17-26(5)42(9,46)22-25(4)35(24(3)19-20-34(45)52-28(30)7)56-41-37(55-33(44)14-2)31(47-10)21-27(6)51-41/h15-20,24-25,27-31,35-41,46H,5,13-14,21-23H2,1-4,6-12H3/b17-15+,18-16+,20-19+.
What are the key properties of [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate?
[6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate has a molecular weight of 794.98 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(4E,6E,14E)-9-hydroxy-12-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-2,9,11,13-tetramethyl-8-methylidene-16-oxo-1-oxacyclohexadeca-4,6,14-trien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate is sourced from PubChem (CID 58645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).