(14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate

C28H32O5 — CID 91268058

IUPAC(14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate
SMILESCCC1CC23CCC4(O2)C(=CCC2(C)C(=O)CCC24)C=C3C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H32O5/c1-3-17-16-27-13-14-28(33-27)19(11-12-26(2)21(28)9-10-22(26)29)15-20(27)23(30)24(17)32-25(31)18-7-5-4-6-8-18/h4-8,11,15,17,21,23-24,30H,3,9-10,12-14,16H2,1-2H3
InChIKeyPFJSETLHWQQBCR-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.55
Rot. Bonds3

About (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate

(14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate (PubChem CID 91268058) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate.

Molecular Properties

Compound Name(14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate
PubChem CID91268058
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name(14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate
SMILESCCC1CC23CCC4(O2)C(=CCC2(C)C(=O)CCC24)C=C3C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H32O5/c1-3-17-16-27-13-14-28(33-27)19(11-12-26(2)21(28)9-10-22(26)29)15-20(27)23(30)24(17)32-25(31)18-7-5-4-6-8-18/h4-8,11,15,17,21,23-24,30H,3,9-10,12-14,16H2,1-2H3
InChIKeyPFJSETLHWQQBCR-UHFFFAOYSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate?
The IUPAC name of (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate (CID 91268058) is (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate.
What is the SMILES notation for (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate?
The canonical SMILES for (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate is CCC1CC23CCC4(O2)C(=CCC2(C)C(=O)CCC24)C=C3C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate?
The InChIKey is PFJSETLHWQQBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5/c1-3-17-16-27-13-14-28(33-27)19(11-12-26(2)21(28)9-10-22(26)29)15-20(27)23(30)24(17)32-25(31)18-7-5-4-6-8-18/h4-8,11,15,17,21,23-24,30H,3,9-10,12-14,16H2,1-2H3.
What are the key properties of (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate?
(14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate has a molecular weight of 448.56 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-ethyl-12-hydroxy-6-methyl-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-13-yl) benzoate is sourced from PubChem (CID 91268058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).