[(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate

C42H56N4O7 — CID 138969840

About [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate

[(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate (PubChem CID 138969840) has the molecular formula C42H56N4O7 and a molecular weight of 728.93 g/mol. Its IUPAC name is [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate
• PubChem CID: 138969840
• Molecular Formula: C42H56N4O7
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.41
• IUPAC Name: [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate
• SMILES: C=CC1=C(C)C(CC2=NC(C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C)[C@@H](CCC(=O)OC(C(C)C)C(C)/C=C\O)[C@@H]2C)NC1=O
• InChI: InChI=1S/C42H56N4O7/c1-10-27-22(5)31(46-42(27)52)17-30-24(7)29(11-12-35(50)53-41(20(2)3)21(4)13-15-47)38(44-30)36-26(9)40(51)37-25(8)32(45-39(36)37)18-33-28(14-16-48)23(6)34(19-49)43-33/h10,13,15,19-21,24,26,29,31,36,38,41,43,45,47-48H,1,11-12,14,16-18H2,2-9H3,(H,46,52)/b15-13-/t21?,24-,26+,29-,31?,36?,38?,41?/m0/s1
• InChIKey: CXRJMCKBKMXSEU-GLQRECJJSA-N
• XLogP: 6.34
• TPSA: 173.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate?

The IUPAC name of [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate (CID 138969840) is [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate.

What is the SMILES notation for [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate?

The canonical SMILES for [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate is C=CC1=C(C)C(CC2=NC(C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C)[C@@H](CCC(=O)OC(C(C)C)C(C)/C=C\O)[C@@H]2C)NC1=O.

What is the InChIKey of [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate?

The InChIKey is CXRJMCKBKMXSEU-GLQRECJJSA-N. The full InChI is InChI=1S/C42H56N4O7/c1-10-27-22(5)31(46-42(27)52)17-30-24(7)29(11-12-35(50)53-41(20(2)3)21(4)13-15-47)38(44-30)36-26(9)40(51)37-25(8)32(45-39(36)37)18-33-28(14-16-48)23(6)34(19-49)43-33/h10,13,15,19-21,24,26,29,31,36,38,41,43,45,47-48H,1,11-12,14,16-18H2,2-9H3,(H,46,52)/b15-13-/t21?,24-,26+,29-,31?,36?,38?,41?/m0/s1.

What are the key properties of [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate?

[(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate has a molecular weight of 728.93 g/mol, XLogP of 6.34, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-6-hydroxy-2,4-dimethylhex-5-en-3-yl] 3-[(3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3,5-dimethyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 138969840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).