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

C45H60N4O14 — CID 139031113

IUPAC3-[(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
SMILESCC1=C2N/C(=C\C3=N/C(=C(/C)C4=N[C@@H]([C@@H](CC(=O)O)[C@]4(C)CCC(=O)O)[C@@]4(C)N=C1[C@H](CCC(=O)O)[C@@]4(C)CC(=O)O)[C@H](CCC(=O)O)C3(C)C)[C@H](CCC(=O)O)[C@@]2(C)CC(=O)O
InChIInChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22?/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m0/s1
InChIKeyFJDBIDBCPIOVPG-SQAUJCEOSA-N
MW880.99 g/mol
LogP5.92
Rot. Bonds18

About 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

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 (PubChem CID 139031113) has the molecular formula C45H60N4O14 and a molecular weight of 880.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID139031113
Molecular FormulaC45H60N4O14
Molecular Weight880.99 g/mol
Exact Mass880.41
IUPAC Name3-[(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
SMILESCC1=C2N/C(=C\C3=N/C(=C(/C)C4=N[C@@H]([C@@H](CC(=O)O)[C@]4(C)CCC(=O)O)[C@@]4(C)N=C1[C@H](CCC(=O)O)[C@@]4(C)CC(=O)O)[C@H](CCC(=O)O)C3(C)C)[C@H](CCC(=O)O)[C@@]2(C)CC(=O)O
InChIInChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22?/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m0/s1
InChIKeyFJDBIDBCPIOVPG-SQAUJCEOSA-N
XLogP5.92
TPSA310.21 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.99
LogP ≤ 55.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C2N/C(=C\C3=N/C(=C(/C)C4=N[C@@H]([C@@H](CC(=O)O)[C@]4(C)CCC(=O)O)[C@@]4(C)N=C1[C@H](CCC(=O)O)[C@@]4(C)CC(=O)O)[C@H](CCC(=O)O)C3(C)C)[C@H](CCC(=O)O)[C@@]2(C)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is FJDBIDBCPIOVPG-SQAUJCEOSA-N. The full InChI is InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22?/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 880.99 g/mol, XLogP of 5.92, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139031113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).