3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate

C44H47N4O16-7 — CID 86289389

IUPAC3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
SMILESC[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-]
InChIInChI=1S/C44H54N4O16/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/h17,23,48H,6-16,18-20H2,1-5H3,(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-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
InChIKeySOHWQLUTRKYCGZ-YTMGQXKNSA-G
MW887.87 g/mol
LogP-7.65
Rot. Bonds20

About 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate

3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate (PubChem CID 86289389) has the molecular formula C44H47N4O16-7 and a molecular weight of 887.87 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
PubChem CID86289389
Molecular FormulaC44H47N4O16-7
Molecular Weight887.87 g/mol
Exact Mass887.30
IUPAC Name3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
SMILESC[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-]
InChIInChI=1S/C44H54N4O16/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/h17,23,48H,6-16,18-20H2,1-5H3,(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-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
InChIKeySOHWQLUTRKYCGZ-YTMGQXKNSA-G
XLogP-7.65
TPSA371.76 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.87
LogP ≤ 5-7.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-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,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
The IUPAC name of 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate (CID 86289389) is 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate.
What is the SMILES notation for 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
The canonical SMILES for 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate is C[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-].
What is the InChIKey of 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
The InChIKey is SOHWQLUTRKYCGZ-YTMGQXKNSA-G. The full InChI is InChI=1S/C44H54N4O16/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/h17,23,48H,6-16,18-20H2,1-5H3,(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-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate has a molecular weight of 887.87 g/mol, XLogP of -7.65, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate is sourced from PubChem (CID 86289389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).