6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone

C32H18O6 — CID 155933180

IUPAC6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone
SMILESCOc1ccc2c(=O)c(=O)c3ccc4ccc5ccc6c(=O)c(=O)c7ccc(OC)cc7c6c5c4c3c2c1
InChIInChI=1S/C32H18O6/c1-37-17-7-11-19-23(13-17)27-21(31(35)29(19)33)9-5-15-3-4-16-6-10-22-28(26(16)25(15)27)24-14-18(38-2)8-12-20(24)30(34)32(22)36/h3-14H,1-2H3
InChIKeyUKNPNZVEBAGXPV-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.94
Rot. Bonds2

About 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone

6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone (PubChem CID 155933180) has the molecular formula C32H18O6 and a molecular weight of 498.49 g/mol. Its IUPAC name is 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone.

Molecular Properties

Compound Name6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone
PubChem CID155933180
Molecular FormulaC32H18O6
Molecular Weight498.49 g/mol
Exact Mass498.11
IUPAC Name6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone
SMILESCOc1ccc2c(=O)c(=O)c3ccc4ccc5ccc6c(=O)c(=O)c7ccc(OC)cc7c6c5c4c3c2c1
InChIInChI=1S/C32H18O6/c1-37-17-7-11-19-23(13-17)27-21(31(35)29(19)33)9-5-15-3-4-16-6-10-22-28(26(16)25(15)27)24-14-18(38-2)8-12-20(24)30(34)32(22)36/h3-14H,1-2H3
InChIKeyUKNPNZVEBAGXPV-UHFFFAOYSA-N
XLogP4.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone?
The IUPAC name of 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone (CID 155933180) is 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone.
What is the SMILES notation for 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone?
The canonical SMILES for 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone is COc1ccc2c(=O)c(=O)c3ccc4ccc5ccc6c(=O)c(=O)c7ccc(OC)cc7c6c5c4c3c2c1.
What is the InChIKey of 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone?
The InChIKey is UKNPNZVEBAGXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O6/c1-37-17-7-11-19-23(13-17)27-21(31(35)29(19)33)9-5-15-3-4-16-6-10-22-28(26(16)25(15)27)24-14-18(38-2)8-12-20(24)30(34)32(22)36/h3-14H,1-2H3.
What are the key properties of 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone?
6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone has a molecular weight of 498.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,27-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,13,16,19,21(30),24(29),25,27-tridecaene-10,11,22,23-tetrone is sourced from PubChem (CID 155933180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).