3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid

C41H50N6O11S2 — CID 135600284

About 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid

3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid (PubChem CID 135600284) has the molecular formula C41H50N6O11S2 and a molecular weight of 867.02 g/mol. Its IUPAC name is 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid
• PubChem CID: 135600284
• Molecular Formula: C41H50N6O11S2
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.30
• IUPAC Name: 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\2)C(C)=C3CCC(=O)NCCCS(=O)(=O)O)C(C(=O)NCCCS(=O)(=O)O)=C1C
• InChI: InChI=1S/C41H50N6O11S2/c1-8-26-21(2)29-20-34-37(25(6)48)23(4)31(45-34)18-30-22(3)27(11-12-35(49)42-13-9-15-59(52,53)54)39(46-30)28(17-36(50)58-7)40-38(24(5)32(47-40)19-33(26)44-29)41(51)43-14-10-16-60(55,56)57/h18-20,45,48H,8-17H2,1-7H3,(H,42,49)(H,43,51)(H,52,53,54)(H,55,56,57)/b30-18-,33-19-,34-20-,37-25-,40-28-
• InChIKey: VEVPNRIXXDEWEZ-KFYQBWJPSA-N
• XLogP: 3.14
• TPSA: 266.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid (CID 135600284) is 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid is CCC1=C(C)C2=N/C1=C\C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\2)C(C)=C3CCC(=O)NCCCS(=O)(=O)O)C(C(=O)NCCCS(=O)(=O)O)=C1C.

What is the InChIKey of 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid?

The InChIKey is VEVPNRIXXDEWEZ-KFYQBWJPSA-N. The full InChI is InChI=1S/C41H50N6O11S2/c1-8-26-21(2)29-20-34-37(25(6)48)23(4)31(45-34)18-30-22(3)27(11-12-35(49)42-13-9-15-59(52,53)54)39(46-30)28(17-36(50)58-7)40-38(24(5)32(47-40)19-33(26)44-29)41(51)43-14-10-16-60(55,56)57/h18-20,45,48H,8-17H2,1-7H3,(H,42,49)(H,43,51)(H,52,53,54)(H,55,56,57)/b30-18-,33-19-,34-20-,37-25-,40-28-.

What are the key properties of 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid?

3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid has a molecular weight of 867.02 g/mol, XLogP of 3.14, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 135600284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).