16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C35H56O9 — CID 75601318

IUPAC16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCOC1=CC(C)=CC(C)C(O)C(C)CC(CO)=CC=CC(OC)C(C(C)C(O)C(C)C(=O)C=CC(C)C(O)C(C)C)OC1=O
InChIInChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3
InChIKeyFFGYDUDLLJGAOQ-UHFFFAOYSA-N
MW620.82 g/mol
LogP4.31
Rot. Bonds11

About 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 75601318) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID75601318
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCOC1=CC(C)=CC(C)C(O)C(C)CC(CO)=CC=CC(OC)C(C(C)C(O)C(C)C(=O)C=CC(C)C(O)C(C)C)OC1=O
InChIInChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3
InChIKeyFFGYDUDLLJGAOQ-UHFFFAOYSA-N
XLogP4.31
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.82
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 75601318) is 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is COC1=CC(C)=CC(C)C(O)C(C)CC(CO)=CC=CC(OC)C(C(C)C(O)C(C)C(=O)C=CC(C)C(O)C(C)C)OC1=O.
What is the InChIKey of 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is FFGYDUDLLJGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3.
What are the key properties of 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 620.82 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 75601318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).