3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid

C34H46N4O8 — CID 71433509

About 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid (PubChem CID 71433509) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 71433509
• Molecular Formula: C34H46N4O8
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
• SMILES: Cc1c2[nH]c(c1C(O)CO)C=C1NC(C=c3[nH]c(c(C)c3CCC(=O)O)=CC3NC(=C2)C(C(O)CO)C3C)C(CCC(=O)O)C1C
• InChI: InChI=1S/C34H46N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,16-17,20,23,26,29-30,33,35-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46)
• InChIKey: QYSXPUFNPKQTJL-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 211.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid (CID 71433509) is 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid is Cc1c2[nH]c(c1C(O)CO)C=C1NC(C=c3[nH]c(c(C)c3CCC(=O)O)=CC3NC(=C2)C(C(O)CO)C3C)C(CCC(=O)O)C1C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

The InChIKey is QYSXPUFNPKQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,16-17,20,23,26,29-30,33,35-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46).

What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid has a molecular weight of 638.76 g/mol, XLogP of 0.63, 10 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 71433509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).