3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid

C44H56N4O16 — CID 152743500

IUPAC3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)C2=CC3=N[C@@](C)([C@@H]4NC(=CC5=N[C@@](C)(CC(=C1CCC(=O)O)N2)C(CC(=O)O)=C5CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C44H56N4O16/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/h16-17,23,25,39,45-46H,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)/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyRBJQACYOUQXGEZ-CXWRYADNSA-N
MW896.94 g/mol
LogP4.32
Rot. Bonds20

About 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid

3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid (PubChem CID 152743500) has the molecular formula C44H56N4O16 and a molecular weight of 896.94 g/mol. Its IUPAC name is 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid
PubChem CID152743500
Molecular FormulaC44H56N4O16
Molecular Weight896.94 g/mol
Exact Mass896.37
IUPAC Name3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)C2=CC3=N[C@@](C)([C@@H]4NC(=CC5=N[C@@](C)(CC(=C1CCC(=O)O)N2)C(CC(=O)O)=C5CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C44H56N4O16/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/h16-17,23,25,39,45-46H,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)/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyRBJQACYOUQXGEZ-CXWRYADNSA-N
XLogP4.32
TPSA347.18 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.94
LogP ≤ 54.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid (CID 152743500) is 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid is C[C@@]1(CC(=O)O)C2=CC3=N[C@@](C)([C@@H]4NC(=CC5=N[C@@](C)(CC(=C1CCC(=O)O)N2)C(CC(=O)O)=C5CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.
What is the InChIKey of 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid?
The InChIKey is RBJQACYOUQXGEZ-CXWRYADNSA-N. The full InChI is InChI=1S/C44H56N4O16/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/h16-17,23,25,39,45-46H,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)/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid?
3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid has a molecular weight of 896.94 g/mol, XLogP of 4.32, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,22,24-hexahydrocorrin-3-yl]propanoic acid is sourced from PubChem (CID 152743500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).