4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid

C50H87N5O18 — CID 123425880

About 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid

4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid (PubChem CID 123425880) has the molecular formula C50H87N5O18 and a molecular weight of 1046.26 g/mol. Its IUPAC name is 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid.

Molecular Properties

• Compound Name: 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid
• PubChem CID: 123425880
• Molecular Formula: C50H87N5O18
• Molecular Weight: 1046.26 g/mol
• Exact Mass: 1045.60
• IUPAC Name: 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid
• SMILES: C=CC=C(C=C)CC(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(CC)NC(=O)C(C(C)C)N(C)CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O)C(=O)O
• InChI: InChI=1S/C50H87N5O18/c1-13-18-29(15-3)21-31(49(68)69)52-46(65)28(8)45(71-12)32-19-17-20-55(32)37(59)22-35(70-11)39(27(7)14-2)54(10)48(67)30(16-4)51-47(66)38(26(5)6)53(9)23-33(57)40(60)41(61)34(58)25-72-50-44(64)43(63)42(62)36(24-56)73-50/h13,15,18,26-28,30-36,38-45,50,56-58,60-64H,1,3,14,16-17,19-25H2,2,4-12H3,(H,51,66)(H,52,65)(H,68,69)
• InChIKey: BAHQXVBCWRHXQV-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 338.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.26
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid?

The IUPAC name of 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid (CID 123425880) is 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid.

What is the SMILES notation for 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid?

The canonical SMILES for 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid is C=CC=C(C=C)CC(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(CC)NC(=O)C(C(C)C)N(C)CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O)C(=O)O.

What is the InChIKey of 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid?

The InChIKey is BAHQXVBCWRHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H87N5O18/c1-13-18-29(15-3)21-31(49(68)69)52-46(65)28(8)45(71-12)32-19-17-20-55(32)37(59)22-35(70-11)39(27(7)14-2)54(10)48(67)30(16-4)51-47(66)38(26(5)6)53(9)23-33(57)40(60)41(61)34(58)25-72-50-44(64)43(63)42(62)36(24-56)73-50/h13,15,18,26-28,30-36,38-45,50,56-58,60-64H,1,3,14,16-17,19-25H2,2,4-12H3,(H,51,66)(H,52,65)(H,68,69).

What are the key properties of 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid?

4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid has a molecular weight of 1046.26 g/mol, XLogP of -1.72, 32 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid is sourced from PubChem (CID 123425880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).