tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate

About tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate

tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate (PubChem CID 44725155) has the molecular formula C34H26O8 and a molecular weight of 562.57 g/mol. Its IUPAC name is tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate.

Molecular Properties

Compound Name	tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
PubChem CID	44725155
Molecular Formula	C34H26O8
Molecular Weight	562.57 g/mol
Exact Mass	562.16
IUPAC Name	tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
SMILES	COC(=O)C1=C(C(=O)OC)C2c3ccccc3C1c1cc3c(cc12)C1C(C(=O)OC)=C(C(=O)OC)C3c2ccccc21
InChI	InChI=1S/C34H26O8/c1-39-31(35)27-23-15-9-5-6-10-16(15)24(28(27)32(36)40-2)20-14-22-21(13-19(20)23)25-17-11-7-8-12-18(17)26(22)30(34(38)42-4)29(25)33(37)41-3/h5-14,23-26H,1-4H3
InChIKey	SQTYUOJGBGEWPH-UHFFFAOYSA-N
XLogP	4.15
TPSA	105.20 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate?

The IUPAC name of tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate (CID 44725155) is tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate.

What is the SMILES notation for tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate?

The canonical SMILES for tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2c3ccccc3C1c1cc3c(cc12)C1C(C(=O)OC)=C(C(=O)OC)C3c2ccccc21.

What is the InChIKey of tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate?

The InChIKey is SQTYUOJGBGEWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8/c1-39-31(35)27-23-15-9-5-6-10-16(15)24(28(27)32(36)40-2)20-14-22-21(13-19(20)23)25-17-11-7-8-12-18(17)26(22)30(34(38)42-4)29(25)33(37)41-3/h5-14,23-26H,1-4H3.

What are the key properties of tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate?

tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate has a molecular weight of 562.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate is sourced from PubChem (CID 44725155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).