(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one

C30H42O7 — CID 14102046

IUPAC(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
SMILESC=C1CC(C)CC2CC=CC(C/C=C/C(=O)OC3CC(OC3/C=C/C3CC(C)=CCO3)C(O)C(O)C1)O2
InChIInChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5+,11-10+
InChIKeyJNPMYSILHRFUPH-NJNCEADSSA-N
MW514.66 g/mol
LogP4.11
Rot. Bonds2

About (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one

(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (PubChem CID 14102046) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one.

Molecular Properties

Compound Name(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
PubChem CID14102046
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
SMILESC=C1CC(C)CC2CC=CC(C/C=C/C(=O)OC3CC(OC3/C=C/C3CC(C)=CCO3)C(O)C(O)C1)O2
InChIInChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5+,11-10+
InChIKeyJNPMYSILHRFUPH-NJNCEADSSA-N
XLogP4.11
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The IUPAC name of (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (CID 14102046) is (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one.
What is the SMILES notation for (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The canonical SMILES for (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one is C=C1CC(C)CC2CC=CC(C/C=C/C(=O)OC3CC(OC3/C=C/C3CC(C)=CCO3)C(O)C(O)C1)O2.
What is the InChIKey of (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The InChIKey is JNPMYSILHRFUPH-NJNCEADSSA-N. The full InChI is InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5+,11-10+.
What are the key properties of (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one has a molecular weight of 514.66 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one is sourced from PubChem (CID 14102046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).