(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione

C40H36O6 — CID 102018060

IUPAC(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
SMILESC=C1COc2ccc(C)cc2/C=C\C(=O)c2ccccc2OCC(=C)COc2ccccc2C(=O)/C=C\c2cc(C)ccc2OC1
InChIInChI=1S/C40H36O6/c1-27-13-19-37-31(21-27)15-17-35(41)33-9-5-7-11-39(33)45-25-30(4)26-46-40-12-8-6-10-34(40)36(42)18-16-32-22-28(2)14-20-38(32)44-24-29(3)23-43-37/h5-22H,3-4,23-26H2,1-2H3/b17-15-,18-16-
InChIKeySIHPREIXAPSNKR-IQRFGFHNSA-N
MW612.72 g/mol
LogP8.44
Rot. Bonds

About (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione

(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione (PubChem CID 102018060) has the molecular formula C40H36O6 and a molecular weight of 612.72 g/mol. Its IUPAC name is (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione.

Molecular Properties

Compound Name(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
PubChem CID102018060
Molecular FormulaC40H36O6
Molecular Weight612.72 g/mol
Exact Mass612.25
IUPAC Name(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
SMILESC=C1COc2ccc(C)cc2/C=C\C(=O)c2ccccc2OCC(=C)COc2ccccc2C(=O)/C=C\c2cc(C)ccc2OC1
InChIInChI=1S/C40H36O6/c1-27-13-19-37-31(21-27)15-17-35(41)33-9-5-7-11-39(33)45-25-30(4)26-46-40-12-8-6-10-34(40)36(42)18-16-32-22-28(2)14-20-38(32)44-24-29(3)23-43-37/h5-22H,3-4,23-26H2,1-2H3/b17-15-,18-16-
InChIKeySIHPREIXAPSNKR-IQRFGFHNSA-N
XLogP8.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione with MolForge

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Related Compounds

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CID 102018059
6,18-dimethyl-12-methylidene-10,14,29,32,35,38-hexaoxa-3,21-diazapentacyclo[37.4.0.04,9.015,20.023,28]tritetraconta-1(43),4(9),5,7,15(20),16,18,23,25,27,39,41-dodecaene-2,22-dione
CID 11114961
(3Z)-11,16-dioxatricyclo[15.4.0.05,10]henicosa-1(21),3,5,7,9,17,19-heptaen-2-one
CID 177420189
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CID 101066722
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Frequently Asked Questions

What is the IUPAC name of (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
The IUPAC name of (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione (CID 102018060) is (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione.
What is the SMILES notation for (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
The canonical SMILES for (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione is C=C1COc2ccc(C)cc2/C=C\C(=O)c2ccccc2OCC(=C)COc2ccccc2C(=O)/C=C\c2cc(C)ccc2OC1.
What is the InChIKey of (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
The InChIKey is SIHPREIXAPSNKR-IQRFGFHNSA-N. The full InChI is InChI=1S/C40H36O6/c1-27-13-19-37-31(21-27)15-17-35(41)33-9-5-7-11-39(33)45-25-30(4)26-46-40-12-8-6-10-34(40)36(42)18-16-32-22-28(2)14-20-38(32)44-24-29(3)23-43-37/h5-22H,3-4,23-26H2,1-2H3/b17-15-,18-16-.
What are the key properties of (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione has a molecular weight of 612.72 g/mol, XLogP of 8.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione is sourced from PubChem (CID 102018060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).