(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide

C24H34BrNO3S — CID 11533332

About (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide

(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide (PubChem CID 11533332) has the molecular formula C24H34BrNO3S and a molecular weight of 496.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
• PubChem CID: 11533332
• Molecular Formula: C24H34BrNO3S
• Molecular Weight: 496.51 g/mol
• Exact Mass: 495.14
• IUPAC Name: (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
• SMILES: C=CC1CC(O)[C@H](C/C=C\CCCC(N)=O)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1
• InChI: InChI=1S/C24H34BrNO3S/c1-3-17-14-23(28)21(8-6-4-5-7-9-24(26)29)20(17)13-11-18(27)10-12-19-15-22(25)16(2)30-19/h3-4,6,11,13,15,17-18,20-21,23,27-28H,1,5,7-10,12,14H2,2H3,(H2,26,29)/b6-4-,13-11+/t17?,18-,20-,21+,23?/m0/s1
• InChIKey: QYUJINVRLMPICO-VJLZDVSSSA-N
• XLogP: 5.07
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide?

The IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide (CID 11533332) is (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide.

What is the SMILES notation for (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide?

The canonical SMILES for (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide is C=CC1CC(O)[C@H](C/C=C\CCCC(N)=O)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1.

What is the InChIKey of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide?

The InChIKey is QYUJINVRLMPICO-VJLZDVSSSA-N. The full InChI is InChI=1S/C24H34BrNO3S/c1-3-17-14-23(28)21(8-6-4-5-7-9-24(26)29)20(17)13-11-18(27)10-12-19-15-22(25)16(2)30-19/h3-4,6,11,13,15,17-18,20-21,23,27-28H,1,5,7-10,12,14H2,2H3,(H2,26,29)/b6-4-,13-11+/t17?,18-,20-,21+,23?/m0/s1.

What are the key properties of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide?

(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide has a molecular weight of 496.51 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide is sourced from PubChem (CID 11533332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).