3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide

C42H53N5O7 — CID 170399188

About 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide

3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide (PubChem CID 170399188) has the molecular formula C42H53N5O7 and a molecular weight of 739.91 g/mol. Its IUPAC name is 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide.

Molecular Properties

• Compound Name: 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
• PubChem CID: 170399188
• Molecular Formula: C42H53N5O7
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.39
• IUPAC Name: 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
• SMILES: C=CC1=C(C)c2cc3nc(c(C)c4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)N(C)CCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3C
• InChI: InChI=1S/C42H53N5O7/c1-9-26-23(5)32-19-35-27(10-2)22(4)31(44-35)18-33-24(6)28(38(46-33)25(7)30-16-21(3)29(43-30)17-34(26)45-32)12-13-37(49)47(8)14-11-15-53-42-41(52)40(51)39(50)36(20-48)54-42/h10,16-19,36,39-43,45,48,50-52H,2,9,11-15,20H2,1,3-8H3/b29-17-,30-25-,31-18-,32-19-,33-18-,34-17-,35-19-,38-25-/t36-,39-,40+,41-,42?/m1/s1
• InChIKey: DWQBMYVXQCHFRY-MYSUXOOSSA-N
• XLogP: 5.30
• TPSA: 177.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

The IUPAC name of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide (CID 170399188) is 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide.

What is the SMILES notation for 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

The canonical SMILES for 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide is C=CC1=C(C)c2cc3nc(c(C)c4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)N(C)CCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3C.

What is the InChIKey of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

The InChIKey is DWQBMYVXQCHFRY-MYSUXOOSSA-N. The full InChI is InChI=1S/C42H53N5O7/c1-9-26-23(5)32-19-35-27(10-2)22(4)31(44-35)18-33-24(6)28(38(46-33)25(7)30-16-21(3)29(43-30)17-34(26)45-32)12-13-37(49)47(8)14-11-15-53-42-41(52)40(51)39(50)36(20-48)54-42/h10,16-19,36,39-43,45,48,50-52H,2,9,11-15,20H2,1,3-8H3/b29-17-,30-25-,31-18-,32-19-,33-18-,34-17-,35-19-,38-25-/t36-,39-,40+,41-,42?/m1/s1.

What are the key properties of 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide has a molecular weight of 739.91 g/mol, XLogP of 5.30, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-23,24-dihydroporphyrin-2-yl)-N-methyl-N-[3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide is sourced from PubChem (CID 170399188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).