[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate

C37H46O11 — CID 75216382

IUPAC[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate
SMILESC=C(C)C1(O)C(OC(=O)c2ccccc2)C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C1OC(=O)C=CC=CCCCCC
InChIInChI=1S/C37H46O11/c1-6-7-8-9-10-11-15-18-26(39)46-31-27-30-34(20-38,48-30)33(42)37(45)25(19-22(4)28(37)40)36(27,44)23(5)29(35(31,43)21(2)3)47-32(41)24-16-13-12-14-17-24/h10-19,23,25,27,29-31,33,38,42-45H,2,6-9,20H2,1,3-5H3
InChIKeyCVBJNFGURGOCOF-UHFFFAOYSA-N
MW666.76 g/mol
LogP2.50
Rot. Bonds11

About [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate

[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate (PubChem CID 75216382) has the molecular formula C37H46O11 and a molecular weight of 666.76 g/mol. Its IUPAC name is [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate.

Molecular Properties

Compound Name[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate
PubChem CID75216382
Molecular FormulaC37H46O11
Molecular Weight666.76 g/mol
Exact Mass666.30
IUPAC Name[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate
SMILESC=C(C)C1(O)C(OC(=O)c2ccccc2)C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C1OC(=O)C=CC=CCCCCC
InChIInChI=1S/C37H46O11/c1-6-7-8-9-10-11-15-18-26(39)46-31-27-30-34(20-38,48-30)33(42)37(45)25(19-22(4)28(37)40)36(27,44)23(5)29(35(31,43)21(2)3)47-32(41)24-16-13-12-14-17-24/h10-19,23,25,27,29-31,33,38,42-45H,2,6-9,20H2,1,3-5H3
InChIKeyCVBJNFGURGOCOF-UHFFFAOYSA-N
XLogP2.50
TPSA183.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate?
The IUPAC name of [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate (CID 75216382) is [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate.
What is the SMILES notation for [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate?
The canonical SMILES for [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate is C=C(C)C1(O)C(OC(=O)c2ccccc2)C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C1OC(=O)C=CC=CCCCCC.
What is the InChIKey of [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate?
The InChIKey is CVBJNFGURGOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O11/c1-6-7-8-9-10-11-15-18-26(39)46-31-27-30-34(20-38,48-30)33(42)37(45)25(19-22(4)28(37)40)36(27,44)23(5)29(35(31,43)21(2)3)47-32(41)24-16-13-12-14-17-24/h10-19,23,25,27,29-31,33,38,42-45H,2,6-9,20H2,1,3-5H3.
What are the key properties of [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate?
[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate has a molecular weight of 666.76 g/mol, XLogP of 2.50, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate is sourced from PubChem (CID 75216382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).