(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene

C36H34O6 — CID 14120300

IUPAC(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene
SMILESc1ccc2c(c1)/C1=C3/c4ccccc4-c4ccc(cc43)OCCOCCOCCOCCOCCOc3ccc-2c1c3
InChIInChI=1S/C36H34O6/c1-3-7-31-27(5-1)29-11-9-25-23-33(29)35(31)36-32-8-4-2-6-28(32)30-12-10-26(24-34(30)36)42-22-20-40-18-16-38-14-13-37-15-17-39-19-21-41-25/h1-12,23-24H,13-22H2/b36-35-
InChIKeyQGBBZPDBEAOGQN-KXYMVQBMSA-N
MW562.66 g/mol
LogP6.49
Rot. Bonds

About (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene

(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene (PubChem CID 14120300) has the molecular formula C36H34O6 and a molecular weight of 562.66 g/mol. Its IUPAC name is (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene.

Molecular Properties

Compound Name(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene
PubChem CID14120300
Molecular FormulaC36H34O6
Molecular Weight562.66 g/mol
Exact Mass562.24
IUPAC Name(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene
SMILESc1ccc2c(c1)/C1=C3/c4ccccc4-c4ccc(cc43)OCCOCCOCCOCCOCCOc3ccc-2c1c3
InChIInChI=1S/C36H34O6/c1-3-7-31-27(5-1)29-11-9-25-23-33(29)35(31)36-32-8-4-2-6-28(32)30-12-10-26(24-34(30)36)42-22-20-40-18-16-38-14-13-37-15-17-39-19-21-41-25/h1-12,23-24H,13-22H2/b36-35-
InChIKeyQGBBZPDBEAOGQN-KXYMVQBMSA-N
XLogP6.49
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene?
The IUPAC name of (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene (CID 14120300) is (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene.
What is the SMILES notation for (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene?
The canonical SMILES for (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene is c1ccc2c(c1)/C1=C3/c4ccccc4-c4ccc(cc43)OCCOCCOCCOCCOCCOc3ccc-2c1c3.
What is the InChIKey of (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene?
The InChIKey is QGBBZPDBEAOGQN-KXYMVQBMSA-N. The full InChI is InChI=1S/C36H34O6/c1-3-7-31-27(5-1)29-11-9-25-23-33(29)35(31)36-32-8-4-2-6-28(32)30-12-10-26(24-34(30)36)42-22-20-40-18-16-38-14-13-37-15-17-39-19-21-41-25/h1-12,23-24H,13-22H2/b36-35-.
What are the key properties of (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene?
(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene has a molecular weight of 562.66 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene is sourced from PubChem (CID 14120300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).