3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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 11953857

IUPAC3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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+/m1/s1
InChIKeyFJDBIDBCPIOVPG-SHLKWPGOSA-N
MW880.99 g/mol
LogP5.92
Rot. Bonds18

About 3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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 11953857) has the molecular formula C45H60N4O14 and a molecular weight of 880.99 g/mol. Its IUPAC name is 3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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 CID11953857
Molecular FormulaC45H60N4O14
Molecular Weight880.99 g/mol
Exact Mass880.41
IUPAC Name3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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+/m1/s1
InChIKeyFJDBIDBCPIOVPG-SHLKWPGOSA-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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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Related Compounds

3-[(1S,2S,3S,5Z,7S,8S,13S,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 101061066
3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 5462315
cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
CID 139031193
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate
CID 102602487
methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate
CID 58003395
3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 73334058
3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,24-hexahydrocorrin-8-yl]propanoic acid
CID 176525369
[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-imidazol-1-yloxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
CID 177398380
[(2R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
CID 58619395
[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
CID 6914512
[(2S,3R,4R,5R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate
CID 15589862
[(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
CID 91972124

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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 11953857) is 3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-SHLKWPGOSA-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+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-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 11953857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).