3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid

C44H54N4O16 — CID 532

IUPAC3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid
SMILESCC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)C(=N3)C=C3NC(C)(C4=C(CC(=O)O)C(C)(CCC(=O)O)C(=CC(=N1)C(CCC(=O)O)=C2CC(=O)O)N4)C(C)(CC(=O)O)C3CCC(=O)O
InChIInChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,46,48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyCJGNMYWHRHHNGH-UHFFFAOYSA-N
MW894.93 g/mol
LogP4.59
Rot. Bonds20

About 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid

3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid (PubChem CID 532) has the molecular formula C44H54N4O16 and a molecular weight of 894.93 g/mol. Its IUPAC name is 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid
PubChem CID532
Molecular FormulaC44H54N4O16
Molecular Weight894.93 g/mol
Exact Mass894.35
IUPAC Name3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid
SMILESCC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)C(=N3)C=C3NC(C)(C4=C(CC(=O)O)C(C)(CCC(=O)O)C(=CC(=N1)C(CCC(=O)O)=C2CC(=O)O)N4)C(C)(CC(=O)O)C3CCC(=O)O
InChIInChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,46,48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyCJGNMYWHRHHNGH-UHFFFAOYSA-N
XLogP4.59
TPSA347.18 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.93
LogP ≤ 54.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydrogenobyrinate
CID 10396076
Copper chlorophyllin
CID 135565134
Precorrin-7(6-)
CID 70698350
Precorrin-7
CID 60160562
Hydrogenobyrinic acid
CID 440779
3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 11953880
Cob(I)yrinate a,c diamide
CID 23724496
precorrin-6A(7-)
CID 86289389
Hydrogenobyrinate a,c-diamide
CID 86289391
Precorrin-5
CID 5280932
3-[(1S,2R,3R,7R,8R,9Z,13R,14Z,17S,18S,19S)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 139031113
Hydrogenobyrinic acid a,c-diamide
CID 11953883

Frequently Asked Questions

What is the IUPAC name of 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid?
The IUPAC name of 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid (CID 532) is 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid.
What is the SMILES notation for 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid?
The canonical SMILES for 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid is CC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)C(=N3)C=C3NC(C)(C4=C(CC(=O)O)C(C)(CCC(=O)O)C(=CC(=N1)C(CCC(=O)O)=C2CC(=O)O)N4)C(C)(CC(=O)O)C3CCC(=O)O.
What is the InChIKey of 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid?
The InChIKey is CJGNMYWHRHHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,46,48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid?
3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid has a molecular weight of 894.93 g/mol, XLogP of 4.59, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,21,24-tetrahydrocorrin-3-yl]propanoic acid is sourced from PubChem (CID 532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).