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

C45H47N4O17-7 — CID 86289388

IUPAC3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
SMILESCC(=O)C12N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]
InChIInChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1
InChIKeyOUPXZNRNMLYOGK-FNFWWFRLSA-G
MW915.88 g/mol
LogP-8.08
Rot. Bonds21

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

3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate (PubChem CID 86289388) has the molecular formula C45H47N4O17-7 and a molecular weight of 915.88 g/mol. Its IUPAC name is 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate.

Molecular Properties

Compound Name3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
PubChem CID86289388
Molecular FormulaC45H47N4O17-7
Molecular Weight915.88 g/mol
Exact Mass915.30
IUPAC Name3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
SMILESCC(=O)C12N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]
InChIInChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1
InChIKeyOUPXZNRNMLYOGK-FNFWWFRLSA-G
XLogP-8.08
TPSA388.83 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.88
LogP ≤ 5-8.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
The IUPAC name of 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate (CID 86289388) is 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate.
What is the SMILES notation for 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
The canonical SMILES for 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate is CC(=O)C12N/C(=C\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-].
What is the InChIKey of 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
The InChIKey is OUPXZNRNMLYOGK-FNFWWFRLSA-G. The full InChI is InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1.
What are the key properties of 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate?
3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate has a molecular weight of 915.88 g/mol, XLogP of -8.08, 21 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate is sourced from PubChem (CID 86289388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).