3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid

C45H60N4O14 — CID 6444240

IUPAC3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C2=NC1(C)C(C)C1=C(CCC(=O)O)C(C)(CC(=O)O)C(=N1)/C(C)=C1\NC(C)(C3N/C(=C\2)C(C)(CCC(=O)O)C3CC(=O)O)C(C)(CC(=O)O)C1CCC(=O)O
InChIInChI=1S/C45H60N4O14/c1-21-37-26(11-14-32(54)55)43(6,20-36(62)63)45(8,49-37)40-27(17-34(58)59)41(4,16-15-33(56)57)29(46-40)18-28-24(9-12-30(50)51)22(2)44(7,48-28)23(3)38-25(10-13-31(52)53)42(5,19-35(60)61)39(21)47-38/h18,23,26-27,40,46,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-18-,37-21-
InChIKeyPSSCODUYIWEFBP-YBZAKIKXSA-N
MW880.99 g/mol
LogP5.50
Rot. Bonds18

About 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid

3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid (PubChem CID 6444240) has the molecular formula C45H60N4O14 and a molecular weight of 880.99 g/mol. Its IUPAC name is 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid
PubChem CID6444240
Molecular FormulaC45H60N4O14
Molecular Weight880.99 g/mol
Exact Mass880.41
IUPAC Name3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C2=NC1(C)C(C)C1=C(CCC(=O)O)C(C)(CC(=O)O)C(=N1)/C(C)=C1\NC(C)(C3N/C(=C\2)C(C)(CCC(=O)O)C3CC(=O)O)C(C)(CC(=O)O)C1CCC(=O)O
InChIInChI=1S/C45H60N4O14/c1-21-37-26(11-14-32(54)55)43(6,20-36(62)63)45(8,49-37)40-27(17-34(58)59)41(4,16-15-33(56)57)29(46-40)18-28-24(9-12-30(50)51)22(2)44(7,48-28)23(3)38-25(10-13-31(52)53)42(5,19-35(60)61)39(21)47-38/h18,23,26-27,40,46,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-18-,37-21-
InChIKeyPSSCODUYIWEFBP-YBZAKIKXSA-N
XLogP5.50
TPSA309.88 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.99
LogP ≤ 55.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid?
The IUPAC name of 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid (CID 6444240) is 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid?
The canonical SMILES for 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid is CC1=C(CCC(=O)O)C2=NC1(C)C(C)C1=C(CCC(=O)O)C(C)(CC(=O)O)C(=N1)/C(C)=C1\NC(C)(C3N/C(=C\2)C(C)(CCC(=O)O)C3CC(=O)O)C(C)(CC(=O)O)C1CCC(=O)O.
What is the InChIKey of 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid?
The InChIKey is PSSCODUYIWEFBP-YBZAKIKXSA-N. The full InChI is InChI=1S/C45H60N4O14/c1-21-37-26(11-14-32(54)55)43(6,20-36(62)63)45(8,49-37)40-27(17-34(58)59)41(4,16-15-33(56)57)29(46-40)18-28-24(9-12-30(50)51)22(2)44(7,48-28)23(3)38-25(10-13-31(52)53)42(5,19-35(60)61)39(21)47-38/h18,23,26-27,40,46,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-18-,37-21-.
What are the key properties of 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid?
3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid has a molecular weight of 880.99 g/mol, XLogP of 5.50, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,15Z)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,10,11,12,17-octamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid is sourced from PubChem (CID 6444240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).