7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C43H65N3O9 — CID 123521046

IUPAC7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1OC(=O)CC(O)C(C)CC(CCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
InChIInChI=1S/C43H65N3O9/c1-11-37-32(25-53-42-41(52-10)40(51-9)39(50)29(5)54-42)20-26(2)12-17-35(47)27(3)21-30(22-28(4)36(48)23-38(49)55-37)18-19-46-24-34(44-45-46)31-13-15-33(16-14-31)43(6,7)8/h12-17,20,24,27-30,32,36-37,39-42,48,50H,11,18-19,21-23,25H2,1-10H3
InChIKeyVAJQJCAXGJJGHJ-UHFFFAOYSA-N
MW768.00 g/mol
LogP6.23
Rot. Bonds10

About 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 123521046) has the molecular formula C43H65N3O9 and a molecular weight of 768.00 g/mol. Its IUPAC name is 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID123521046
Molecular FormulaC43H65N3O9
Molecular Weight768.00 g/mol
Exact Mass767.47
IUPAC Name7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1OC(=O)CC(O)C(C)CC(CCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
InChIInChI=1S/C43H65N3O9/c1-11-37-32(25-53-42-41(52-10)40(51-9)39(50)29(5)54-42)20-26(2)12-17-35(47)27(3)21-30(22-28(4)36(48)23-38(49)55-37)18-19-46-24-34(44-45-46)31-13-15-33(16-14-31)43(6,7)8/h12-17,20,24,27-30,32,36-37,39-42,48,50H,11,18-19,21-23,25H2,1-10H3
InChIKeyVAJQJCAXGJJGHJ-UHFFFAOYSA-N
XLogP6.23
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.00
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 123521046) is 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC1OC(=O)CC(O)C(C)CC(CCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.
What is the InChIKey of 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is VAJQJCAXGJJGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N3O9/c1-11-37-32(25-53-42-41(52-10)40(51-9)39(50)29(5)54-42)20-26(2)12-17-35(47)27(3)21-30(22-28(4)36(48)23-38(49)55-37)18-19-46-24-34(44-45-46)31-13-15-33(16-14-31)43(6,7)8/h12-17,20,24,27-30,32,36-37,39-42,48,50H,11,18-19,21-23,25H2,1-10H3.
What are the key properties of 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 768.00 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 123521046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).