3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate

C40H36N4O16-8 — CID 25202645

IUPAC3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESO=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1CC(=O)[O-])C2
InChIInChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8
InChIKeyHUHWZXWWOFSFKF-UHFFFAOYSA-F
MW828.74 g/mol
LogP-8.42
Rot. Bonds20

About 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate

3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (PubChem CID 25202645) has the molecular formula C40H36N4O16-8 and a molecular weight of 828.74 g/mol. Its IUPAC name is 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
PubChem CID25202645
Molecular FormulaC40H36N4O16-8
Molecular Weight828.74 g/mol
Exact Mass828.22
IUPAC Name3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESO=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1CC(=O)[O-])C2
InChIInChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8
InChIKeyHUHWZXWWOFSFKF-UHFFFAOYSA-F
XLogP-8.42
TPSA384.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.74
LogP ≤ 5-8.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The IUPAC name of 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (CID 25202645) is 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The canonical SMILES for 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is O=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1CC(=O)[O-])C2.
What is the InChIKey of 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The InChIKey is HUHWZXWWOFSFKF-UHFFFAOYSA-F. The full InChI is InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8.
What are the key properties of 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate has a molecular weight of 828.74 g/mol, XLogP of -8.42, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 25202645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).