3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid

C43H52N4O16 — CID 42626476

IUPAC3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)C2=NC(=C1CCC(=O)O)C[C@]1(C)N=C(C=C3N/C(=C4\N/C(=C\2)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)[C@H](CC(=O)O)[C@@]3(C)CCC(=O)O)C(CCC(=O)O)=C1CC(=O)O
InChIInChI=1S/C43H52N4O16/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38/h15-16,21,24,45-46H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b26-16-,28-15?,39-38-/t21-,24+,40-,41+,42+,43+/m1/s1
InChIKeyPKGJETYDDXEXCD-TZTZQNBHSA-N
MW880.90 g/mol
LogP4.40
Rot. Bonds20

About 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid

3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid (PubChem CID 42626476) has the molecular formula C43H52N4O16 and a molecular weight of 880.90 g/mol. Its IUPAC name is 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid
PubChem CID42626476
Molecular FormulaC43H52N4O16
Molecular Weight880.90 g/mol
Exact Mass880.34
IUPAC Name3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)C2=NC(=C1CCC(=O)O)C[C@]1(C)N=C(C=C3N/C(=C4\N/C(=C\2)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)[C@H](CC(=O)O)[C@@]3(C)CCC(=O)O)C(CCC(=O)O)=C1CC(=O)O
InChIInChI=1S/C43H52N4O16/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38/h15-16,21,24,45-46H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b26-16-,28-15?,39-38-/t21-,24+,40-,41+,42+,43+/m1/s1
InChIKeyPKGJETYDDXEXCD-TZTZQNBHSA-N
XLogP4.40
TPSA347.18 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.90
LogP ≤ 54.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid?
The IUPAC name of 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid (CID 42626476) is 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid?
The canonical SMILES for 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid is C[C@@]1(CC(=O)O)C2=NC(=C1CCC(=O)O)C[C@]1(C)N=C(C=C3N/C(=C4\N/C(=C\2)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)[C@H](CC(=O)O)[C@@]3(C)CCC(=O)O)C(CCC(=O)O)=C1CC(=O)O.
What is the InChIKey of 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid?
The InChIKey is PKGJETYDDXEXCD-TZTZQNBHSA-N. The full InChI is InChI=1S/C43H52N4O16/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38/h15-16,21,24,45-46H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b26-16-,28-15?,39-38-/t21-,24+,40-,41+,42+,43+/m1/s1.
What are the key properties of 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid?
3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid has a molecular weight of 880.90 g/mol, XLogP of 4.40, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid is sourced from PubChem (CID 42626476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).