3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid

C33H42N4O4 — CID 86280437

About 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid

3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid (PubChem CID 86280437) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid
• PubChem CID: 86280437
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid
• SMILES: CC1=C(C)[C@@]2(C)N/C1=C\c1[nH]c(c(CCC(=O)O)c1C)/C=c1\[nH]/c(c(C)c1CCC(=O)O)=C\C1=C(C)C(C)[C@@]2(C)N1
• InChI: InChI=1S/C33H42N4O4/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32/h13-15,20,34-37H,9-12H2,1-8H3,(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-/t20?,32-,33-/m1/s1
• InChIKey: UNMVQFDQMRVBFG-ACYVJLEOSA-N
• XLogP: 3.93
• TPSA: 130.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid?

The IUPAC name of 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid (CID 86280437) is 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid?

The canonical SMILES for 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid is CC1=C(C)[C@@]2(C)N/C1=C\c1[nH]c(c(CCC(=O)O)c1C)/C=c1\[nH]/c(c(C)c1CCC(=O)O)=C\C1=C(C)C(C)[C@@]2(C)N1.

What is the InChIKey of 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid?

The InChIKey is UNMVQFDQMRVBFG-ACYVJLEOSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32/h13-15,20,34-37H,9-12H2,1-8H3,(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-/t20?,32-,33-/m1/s1.

What are the key properties of 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid?

3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid has a molecular weight of 558.72 g/mol, XLogP of 3.93, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid is sourced from PubChem (CID 86280437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).