methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate

C32H36N4O3 — CID 174068039

About methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate (PubChem CID 174068039) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate
• PubChem CID: 174068039
• Molecular Formula: C32H36N4O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.28
• IUPAC Name: methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate
• SMILES: CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/C)C4=N/C(=C\C1=N2)C(C)=C4)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C32H36N4O3/c1-8-21-17(3)27-14-30-23(15-37)19(5)26(35-30)13-28-18(4)22(9-10-31(38)39-7)32(36-28)20(6)25-11-16(2)24(33-25)12-29(21)34-27/h11-15,18,22,36-37H,8-10H2,1-7H3/b23-15?,24-12-,27-14-,28-13-,32-20-/t18-,22-/m0/s1
• InChIKey: MGGKMQSMTSTIJL-IPOSMGMTSA-N
• XLogP: 6.49
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate (CID 174068039) is methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate is CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/C)C4=N/C(=C\C1=N2)C(C)=C4)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate?

The InChIKey is MGGKMQSMTSTIJL-IPOSMGMTSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-8-21-17(3)27-14-30-23(15-37)19(5)26(35-30)13-28-18(4)22(9-10-31(38)39-7)32(36-28)20(6)25-11-16(2)24(33-25)12-29(21)34-27/h11-15,18,22,36-37H,8-10H2,1-7H3/b23-15?,24-12-,27-14-,28-13-,32-20-/t18-,22-/m0/s1.

What are the key properties of methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate?

methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate has a molecular weight of 524.67 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 174068039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).