hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate

C45H54O12 — CID 15782308

IUPAChexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)C1
InChIInChI=1S/C45H54O12/c1-7-52-37(46)43(38(47)53-8-2)25-31-16-13-18-33(22-31)27-44(39(48)54-9-3,40(49)55-10-4)29-35-20-15-21-36(24-35)30-45(41(50)56-11-5,42(51)57-12-6)28-34-19-14-17-32(23-34)26-43/h13-24H,7-12,25-30H2,1-6H3
InChIKeyAUSQDDFOKKLVHJ-UHFFFAOYSA-N
MW786.91 g/mol
LogP5.69
Rot. Bonds12

About hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate

hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate (PubChem CID 15782308) has the molecular formula C45H54O12 and a molecular weight of 786.91 g/mol. Its IUPAC name is hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate.

Molecular Properties

Compound Namehexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
PubChem CID15782308
Molecular FormulaC45H54O12
Molecular Weight786.91 g/mol
Exact Mass786.36
IUPAC Namehexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)C1
InChIInChI=1S/C45H54O12/c1-7-52-37(46)43(38(47)53-8-2)25-31-16-13-18-33(22-31)27-44(39(48)54-9-3,40(49)55-10-4)29-35-20-15-21-36(24-35)30-45(41(50)56-11-5,42(51)57-12-6)28-34-19-14-17-32(23-34)26-43/h13-24H,7-12,25-30H2,1-6H3
InChIKeyAUSQDDFOKKLVHJ-UHFFFAOYSA-N
XLogP5.69
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.91
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate?
The IUPAC name of hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate (CID 15782308) is hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate.
What is the SMILES notation for hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate?
The canonical SMILES for hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cccc(c2)C1.
What is the InChIKey of hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate?
The InChIKey is AUSQDDFOKKLVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O12/c1-7-52-37(46)43(38(47)53-8-2)25-31-16-13-18-33(22-31)27-44(39(48)54-9-3,40(49)55-10-4)29-35-20-15-21-36(24-35)30-45(41(50)56-11-5,42(51)57-12-6)28-34-19-14-17-32(23-34)26-43/h13-24H,7-12,25-30H2,1-6H3.
What are the key properties of hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate?
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate has a molecular weight of 786.91 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate is sourced from PubChem (CID 15782308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).