decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate

C43H60N4O3 — CID 122368305

About decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate

decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 122368305) has the molecular formula C43H60N4O3 and a molecular weight of 680.98 g/mol. Its IUPAC name is decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 122368305
• Molecular Formula: C43H60N4O3
• Molecular Weight: 680.98 g/mol
• Exact Mass: 680.47
• IUPAC Name: decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
• SMILES: CCCCCCCCCCOC(=O)CC[C@@H]1c2nc(c(C)c3nc(cc4[nH]c(cc5[nH]c(cc5C)c2C)c(CC)c4C)C(C(C)O)=C3C)[C@H]1C
• InChI: InChI=1S/C43H60N4O3/c1-10-12-13-14-15-16-17-18-21-50-39(49)20-19-33-27(5)41-30(8)42-29(7)40(31(9)48)38(46-42)24-36-26(4)32(11-2)37(45-36)23-34-25(3)22-35(44-34)28(6)43(33)47-41/h22-24,27,31,33,44-45,48H,10-21H2,1-9H3/b34-23-,35-28-,36-24-,37-23-,38-24-,41-30-,42-30-,43-28-/t27-,31?,33-/m0/s1
• InChIKey: OZICEBQKJXXHMM-FQTMPYDHSA-N
• XLogP: 10.77
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.98
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 122368305) is decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate is CCCCCCCCCCOC(=O)CC[C@@H]1c2nc(c(C)c3nc(cc4[nH]c(cc5[nH]c(cc5C)c2C)c(CC)c4C)C(C(C)O)=C3C)[C@H]1C.

What is the InChIKey of decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is OZICEBQKJXXHMM-FQTMPYDHSA-N. The full InChI is InChI=1S/C43H60N4O3/c1-10-12-13-14-15-16-17-18-21-50-39(49)20-19-33-27(5)41-30(8)42-29(7)40(31(9)48)38(46-42)24-36-26(4)32(11-2)37(45-36)23-34-25(3)22-35(44-34)28(6)43(33)47-41/h22-24,27,31,33,44-45,48H,10-21H2,1-9H3/b34-23-,35-28-,36-24-,37-23-,38-24-,41-30-,42-30-,43-28-/t27-,31?,33-/m0/s1.

What are the key properties of decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate?

decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 680.98 g/mol, XLogP of 10.77, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 3-[(2S,3S)-13-ethyl-8-(1-hydroxyethyl)-3,5,7,12,17,20-hexamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 122368305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).