3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate

C45H46N4O17-8 — CID 25246147

IUPAC3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate
SMILESCC(=O)[C@]12N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])CC3(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-8/b28-17-/t24-,41-,42+,43+,44?,45+/m1/s1
InChIKeyOUPXZNRNMLYOGK-YMEZBZPWSA-F
MW914.87 g/mol
LogP-6.16
Rot. Bonds21

About 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate

3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate (PubChem CID 25246147) has the molecular formula C45H46N4O17-8 and a molecular weight of 914.87 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate
PubChem CID25246147
Molecular FormulaC45H46N4O17-8
Molecular Weight914.87 g/mol
Exact Mass914.29
IUPAC Name3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate
SMILESCC(=O)[C@]12N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])CC3(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-8/b28-17-/t24-,41-,42+,43+,44?,45+/m1/s1
InChIKeyOUPXZNRNMLYOGK-YMEZBZPWSA-F
XLogP-6.16
TPSA387.22 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.87
LogP ≤ 5-6.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate with MolForge

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Related Compounds

Precorrin-7(6-)
CID 70698350
Precorrin-5
CID 5280932
precorrin-6A
CID 90657859
precorrin-6Y(6-)
CID 45266675
Precorrin-5(7-)
CID 86289388
precorrin-6A(7-)
CID 86289389
Precorrin-6X
CID 5280917
3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoate
CID 90657152
3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid
CID 5281940
3-[(1R,2S,3S,4Z,7S,17R)-1-acetyl-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-3-yl]propanoic acid
CID 25246148
3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid
CID 42626476
precorrin-6X(8-)
CID 45266667

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate?
The IUPAC name of 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate (CID 25246147) is 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate.
What is the SMILES notation for 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate?
The canonical SMILES for 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate is CC(=O)[C@]12N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])CC3(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-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate?
The InChIKey is OUPXZNRNMLYOGK-YMEZBZPWSA-F. 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-8/b28-17-/t24-,41-,42+,43+,44?,45+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate?
3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate has a molecular weight of 914.87 g/mol, XLogP of -6.16, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,4Z,7S,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-3-yl]propanoate is sourced from PubChem (CID 25246147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).