(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol

C38H50N4O4S — CID 168897332

About (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol

(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 168897332) has the molecular formula C38H50N4O4S and a molecular weight of 658.91 g/mol. Its IUPAC name is (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 168897332
• Molecular Formula: C38H50N4O4S
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.36
• IUPAC Name: (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3C(C)OCCCSC1CC(O)C[C@@H](CO)O1
• InChI: InChI=1S/C38H50N4O4S/c1-8-28-22(4)33-18-36-38(25(7)45-10-9-11-47-37-15-26(44)14-27(19-43)46-37)24(6)34(42-36)16-29-20(2)12-31(39-29)23(5)32-13-21(3)30(40-32)17-35(28)41-33/h13,16-18,20,25-27,37,41-44H,8-12,14-15,19H2,1-7H3/b29-16-,30-17-,31-23-,32-23-,33-18-,34-16-,35-17-,36-18-/t20?,25?,26?,27-,37?/m0/s1
• InChIKey: FLSSVJGDNCMCHS-ISKQUFCYSA-N
• XLogP: 7.77
• TPSA: 116.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol (CID 168897332) is (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3C(C)OCCCSC1CC(O)C[C@@H](CO)O1.

What is the InChIKey of (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is FLSSVJGDNCMCHS-ISKQUFCYSA-N. The full InChI is InChI=1S/C38H50N4O4S/c1-8-28-22(4)33-18-36-38(25(7)45-10-9-11-47-37-15-26(44)14-27(19-43)46-37)24(6)34(42-36)16-29-20(2)12-31(39-29)23(5)32-13-21(3)30(40-32)17-35(28)41-33/h13,16-18,20,25-27,37,41-44H,8-12,14-15,19H2,1-7H3/b29-16-,30-17-,31-23-,32-23-,33-18-,34-16-,35-17-,36-18-/t20?,25?,26?,27-,37?/m0/s1.

What are the key properties of (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol?

(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 658.91 g/mol, XLogP of 7.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 168897332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).