3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid

C42H52N4O16 — CID 46398817

About 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid

3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid (PubChem CID 46398817) has the molecular formula C42H52N4O16 and a molecular weight of 868.89 g/mol. Its IUPAC name is 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 46398817
• Molecular Formula: C42H52N4O16
• Molecular Weight: 868.89 g/mol
• Exact Mass: 868.34
• IUPAC Name: 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
• SMILES: C[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\NC(/C=C4\NC(=C(CC(=O)O)[C@H]4CCC(=O)O)/C=C4\NC(/C=C/1N2)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)[C@H](CCC(=O)O)[C@@H]3CC(=O)O
• InChI: InChI=1S/C42H52N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,19-21,24-25,30,43-46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,27-14-,31-15-,32-16-/t19-,20-,21+,24-,25?,30?,41+,42+/m1/s1
• InChIKey: KLSJRMUUBRYMAV-TWSJXLOVSA-N
• XLogP: 3.03
• TPSA: 346.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.89
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid (CID 46398817) is 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid is C[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\NC(/C=C4\NC(=C(CC(=O)O)[C@H]4CCC(=O)O)/C=C4\NC(/C=C/1N2)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)[C@H](CCC(=O)O)[C@@H]3CC(=O)O.

What is the InChIKey of 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

The InChIKey is KLSJRMUUBRYMAV-TWSJXLOVSA-N. The full InChI is InChI=1S/C42H52N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,19-21,24-25,30,43-46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,27-14-,31-15-,32-16-/t19-,20-,21+,24-,25?,30?,41+,42+/m1/s1.

What are the key properties of 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid has a molecular weight of 868.89 g/mol, XLogP of 3.03, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 46398817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).