dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate

C72H54O24 — CID 71659778

About dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate

dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate (PubChem CID 71659778) has the molecular formula C72H54O24 and a molecular weight of 1303.20 g/mol. Its IUPAC name is dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate.

Molecular Properties

• Compound Name: dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate
• PubChem CID: 71659778
• Molecular Formula: C72H54O24
• Molecular Weight: 1303.20 g/mol
• Exact Mass: 1302.30
• IUPAC Name: dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate
• SMILES: COC(=O)c1cc2c(cc1C(=O)OC)C1c3cc(C(=O)OC)c(C(=O)OC)cc3C2c2c3c(c4c(c21)C1c2cc(C(=O)OC)c(C(=O)OC)cc2C4c2cc(C(=O)OC)c(C(=O)OC)cc21)C1c2cc(C(=O)OC)c(C(=O)OC)cc2C3c2cc(C(=O)OC)c(C(=O)OC)cc21
• InChI: InChI=1S/C72H54O24/c1-85-61(73)37-13-25-26(14-38(37)62(74)86-2)50-28-16-40(64(76)88-4)39(63(75)87-3)15-27(28)49(25)55-56(50)58-52-33-21-45(69(81)93-9)47(71(83)95-11)23-35(33)54(36-24-48(72(84)96-12)46(22-34(36)52)70(82)94-10)60(58)59-53-31-19-43(67(79)91-7)41(65(77)89-5)17-29(31)51(57(55)59)30-18-42(66(78)90-6)44(20-32(30)53)68(80)92-8/h13-24,49-54H,1-12H3
• InChIKey: WVJBLYVZOKLRMW-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 315.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.20
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate?

The IUPAC name of dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate (CID 71659778) is dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate.

What is the SMILES notation for dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate?

The canonical SMILES for dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)C1c3cc(C(=O)OC)c(C(=O)OC)cc3C2c2c3c(c4c(c21)C1c2cc(C(=O)OC)c(C(=O)OC)cc2C4c2cc(C(=O)OC)c(C(=O)OC)cc21)C1c2cc(C(=O)OC)c(C(=O)OC)cc2C3c2cc(C(=O)OC)c(C(=O)OC)cc21.

What is the InChIKey of dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate?

The InChIKey is WVJBLYVZOKLRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54O24/c1-85-61(73)37-13-25-26(14-38(37)62(74)86-2)50-28-16-40(64(76)88-4)39(63(75)87-3)15-27(28)49(25)55-56(50)58-52-33-21-45(69(81)93-9)47(71(83)95-11)23-35(33)54(36-24-48(72(84)96-12)46(22-34(36)52)70(82)94-10)60(58)59-53-31-19-43(67(79)91-7)41(65(77)89-5)17-29(31)51(57(55)59)30-18-42(66(78)90-6)44(20-32(30)53)68(80)92-8/h13-24,49-54H,1-12H3.

What are the key properties of dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate?

dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate has a molecular weight of 1303.20 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate is sourced from PubChem (CID 71659778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).