3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate

C44H50N4O16-6 — CID 45266675

IUPAC3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[NH2+]/C(=C\C3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[NH2+]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=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/h16-17,23,25,39,47-48H,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)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyNWRSYSRVTYBWJV-WFECKALKSA-H
MW890.90 g/mol
LogP-8.41
Rot. Bonds20

About 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate

3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate (PubChem CID 45266675) has the molecular formula C44H50N4O16-6 and a molecular weight of 890.90 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate
PubChem CID45266675
Molecular FormulaC44H50N4O16-6
Molecular Weight890.90 g/mol
Exact Mass890.33
IUPAC Name3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[NH2+]/C(=C\C3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[NH2+]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=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/h16-17,23,25,39,47-48H,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)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyNWRSYSRVTYBWJV-WFECKALKSA-H
XLogP-8.41
TPSA378.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.90
LogP ≤ 5-8.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate?
The IUPAC name of 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate (CID 45266675) is 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate.
What is the SMILES notation for 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate?
The canonical SMILES for 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate is C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[NH2+]/C(=C\C3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[NH2+]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].
What is the InChIKey of 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate?
The InChIKey is NWRSYSRVTYBWJV-WFECKALKSA-H. 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/h16-17,23,25,39,47-48H,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)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate?
3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate has a molecular weight of 890.90 g/mol, XLogP of -8.41, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,4Z,7S,11S,14Z,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,23-hexahydrocorrin-21,23-diium-3-yl]propanoate is sourced from PubChem (CID 45266675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).