6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene

C42H46O4 — CID 71614401

IUPAC6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
SMILESc1cc2c3c(c1)OCCCCCCCCOc1cccc(c1-c1c4ccccc4c-3c3ccccc13)OCCCCCCCCO2
InChIInChI=1S/C42H46O4/c1-2-6-14-28-44-36-24-18-26-38-42(36)40-33-21-11-9-19-31(33)39(32-20-10-12-22-34(32)40)41-35(43-27-13-5-1)23-17-25-37(41)45-29-15-7-3-4-8-16-30-46-38/h9-12,17-26H,1-8,13-16,27-30H2
InChIKeyAPOMTVTXPIQLPL-UHFFFAOYSA-N
MW614.83 g/mol
LogP11.55
Rot. Bonds

About 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene

6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene (PubChem CID 71614401) has the molecular formula C42H46O4 and a molecular weight of 614.83 g/mol. Its IUPAC name is 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene.

Molecular Properties

Compound Name6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
PubChem CID71614401
Molecular FormulaC42H46O4
Molecular Weight614.83 g/mol
Exact Mass614.34
IUPAC Name6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
SMILESc1cc2c3c(c1)OCCCCCCCCOc1cccc(c1-c1c4ccccc4c-3c3ccccc13)OCCCCCCCCO2
InChIInChI=1S/C42H46O4/c1-2-6-14-28-44-36-24-18-26-38-42(36)40-33-21-11-9-19-31(33)39(32-20-10-12-22-34(32)40)41-35(43-27-13-5-1)23-17-25-37(41)45-29-15-7-3-4-8-16-30-46-38/h9-12,17-26H,1-8,13-16,27-30H2
InChIKeyAPOMTVTXPIQLPL-UHFFFAOYSA-N
XLogP11.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene?
The IUPAC name of 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene (CID 71614401) is 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene.
What is the SMILES notation for 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene?
The canonical SMILES for 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene is c1cc2c3c(c1)OCCCCCCCCOc1cccc(c1-c1c4ccccc4c-3c3ccccc13)OCCCCCCCCO2.
What is the InChIKey of 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene?
The InChIKey is APOMTVTXPIQLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O4/c1-2-6-14-28-44-36-24-18-26-38-42(36)40-33-21-11-9-19-31(33)39(32-20-10-12-22-34(32)40)41-35(43-27-13-5-1)23-17-25-37(41)45-29-15-7-3-4-8-16-30-46-38/h9-12,17-26H,1-8,13-16,27-30H2.
What are the key properties of 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene?
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene has a molecular weight of 614.83 g/mol, XLogP of 11.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene is sourced from PubChem (CID 71614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).