2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid

C40H56N8O12 — CID 101114766

IUPAC2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid
SMILESCc1c(C)c2c(C)c(C)c1NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1c(C)c(C)c(c(C)c1C)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)N2
InChIInChI=1S/C40H56N8O12/c1-21-22(2)38-24(4)23(3)37(21)41-29(49)13-45(17-33(53)54)9-10-47(19-35(57)58)15-31(51)43-39-25(5)27(7)40(28(8)26(39)6)44-32(52)16-48(20-36(59)60)12-11-46(18-34(55)56)14-30(50)42-38/h9-20H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyLLWBLWNGYBYSDX-UHFFFAOYSA-N
MW840.93 g/mol
LogP1.17
Rot. Bonds8

About 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid

2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid (PubChem CID 101114766) has the molecular formula C40H56N8O12 and a molecular weight of 840.93 g/mol. Its IUPAC name is 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid
PubChem CID101114766
Molecular FormulaC40H56N8O12
Molecular Weight840.93 g/mol
Exact Mass840.40
IUPAC Name2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid
SMILESCc1c(C)c2c(C)c(C)c1NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1c(C)c(C)c(c(C)c1C)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)N2
InChIInChI=1S/C40H56N8O12/c1-21-22(2)38-24(4)23(3)37(21)41-29(49)13-45(17-33(53)54)9-10-47(19-35(57)58)15-31(51)43-39-25(5)27(7)40(28(8)26(39)6)44-32(52)16-48(20-36(59)60)12-11-46(18-34(55)56)14-30(50)42-38/h9-20H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyLLWBLWNGYBYSDX-UHFFFAOYSA-N
XLogP1.17
TPSA278.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.93
LogP ≤ 51.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid?
The IUPAC name of 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid (CID 101114766) is 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid.
What is the SMILES notation for 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid?
The canonical SMILES for 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid is Cc1c(C)c2c(C)c(C)c1NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)Nc1c(C)c(C)c(c(C)c1C)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)N2.
What is the InChIKey of 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid?
The InChIKey is LLWBLWNGYBYSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O12/c1-21-22(2)38-24(4)23(3)37(21)41-29(49)13-45(17-33(53)54)9-10-47(19-35(57)58)15-31(51)43-39-25(5)27(7)40(28(8)26(39)6)44-32(52)16-48(20-36(59)60)12-11-46(18-34(55)56)14-30(50)42-38/h9-20H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid?
2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid has a molecular weight of 840.93 g/mol, XLogP of 1.17, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid is sourced from PubChem (CID 101114766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).