3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate

C40H30N4O16-8 — CID 155802556

IUPAC3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate
SMILESO=C([O-])CCC1=C(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)[O-])c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])C(CC(=O)[O-])=C3CCC(=O)[O-]
InChIInChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41-42H,1-12H2,(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/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
InChIKeyMOTVYDVWODTRDF-JRHDEHKPSA-F
MW822.69 g/mol
LogP-6.57
Rot. Bonds20

About 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate

3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 155802556) has the molecular formula C40H30N4O16-8 and a molecular weight of 822.69 g/mol. Its IUPAC name is 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate
PubChem CID155802556
Molecular FormulaC40H30N4O16-8
Molecular Weight822.69 g/mol
Exact Mass822.17
IUPAC Name3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate
SMILESO=C([O-])CCC1=C(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)[O-])c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])C(CC(=O)[O-])=C3CCC(=O)[O-]
InChIInChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41-42H,1-12H2,(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/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
InChIKeyMOTVYDVWODTRDF-JRHDEHKPSA-F
XLogP-6.57
TPSA378.40 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.69
LogP ≤ 5-6.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate (CID 155802556) is 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate is O=C([O-])CCC1=C(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)[O-])c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])C(CC(=O)[O-])=C3CCC(=O)[O-].
What is the InChIKey of 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate?
The InChIKey is MOTVYDVWODTRDF-JRHDEHKPSA-F. The full InChI is InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41-42H,1-12H2,(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/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-.
What are the key properties of 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate?
3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 822.69 g/mol, XLogP of -6.57, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetrakis(carboxylatomethyl)-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 155802556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).