3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid

C45H54N4O17 — CID 91456509

IUPAC3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid
SMILESCC(=O)C12N=C(C=C3N=C(C[C@]4(C)N=C(C=C5N=C1C(CC(=O)O)[C@@]5(C)CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)C(CCC(=O)O)[C@]3(C)CC(=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/h16-17,23-24,26H,6-15,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t23?,24-,26?,41-,42+,43+,44+,45?/m1/s1
InChIKeyRCIRQNNISIPSRY-RVAOHAMBSA-N
MW922.94 g/mol
LogP4.58
Rot. Bonds21

About 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid

3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid (PubChem CID 91456509) has the molecular formula C45H54N4O17 and a molecular weight of 922.94 g/mol. Its IUPAC name is 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid
PubChem CID91456509
Molecular FormulaC45H54N4O17
Molecular Weight922.94 g/mol
Exact Mass922.35
IUPAC Name3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid
SMILESCC(=O)C12N=C(C=C3N=C(C[C@]4(C)N=C(C=C5N=C1C(CC(=O)O)[C@@]5(C)CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)C(CCC(=O)O)[C@]3(C)CC(=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/h16-17,23-24,26H,6-15,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t23?,24-,26?,41-,42+,43+,44+,45?/m1/s1
InChIKeyRCIRQNNISIPSRY-RVAOHAMBSA-N
XLogP4.58
TPSA364.91 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.94
LogP ≤ 54.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid (CID 91456509) is 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid is CC(=O)C12N=C(C=C3N=C(C[C@]4(C)N=C(C=C5N=C1C(CC(=O)O)[C@@]5(C)CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)C(CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O.
What is the InChIKey of 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid?
The InChIKey is RCIRQNNISIPSRY-RVAOHAMBSA-N. 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/h16-17,23-24,26H,6-15,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t23?,24-,26?,41-,42+,43+,44+,45?/m1/s1.
What are the key properties of 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid?
3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid has a molecular weight of 922.94 g/mol, XLogP of 4.58, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,7S,11S,17R)-1-acetyl-3,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,8,10,18-tetrahydrocorrin-8-yl]propanoic acid is sourced from PubChem (CID 91456509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).