(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide

C29H45NO7 — CID 59663873

About (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide (PubChem CID 59663873) has the molecular formula C29H45NO7 and a molecular weight of 519.68 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide
• PubChem CID: 59663873
• Molecular Formula: C29H45NO7
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.32
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(C)C(O)Cc2ccc(O)c(O)c2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C29H45NO7/c1-3-4-7-10-21(31)14-15-23-22(25(33)19-26(23)34)11-8-5-6-9-12-28(36)30(2)29(37)18-20-13-16-24(32)27(35)17-20/h5,8,13-17,21-23,25-26,29,31-35,37H,3-4,6-7,9-12,18-19H2,1-2H3/b8-5-,15-14+/t21-,22+,23+,25-,26+,29?/m0/s1
• InChIKey: AEIWQGXRCJPNJL-PCVSGYDXSA-N
• XLogP: 3.39
• TPSA: 141.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide (CID 59663873) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide?

The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(C)C(O)Cc2ccc(O)c(O)c2)[C@@H](O)C[C@H]1O.

What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide?

The InChIKey is AEIWQGXRCJPNJL-PCVSGYDXSA-N. The full InChI is InChI=1S/C29H45NO7/c1-3-4-7-10-21(31)14-15-23-22(25(33)19-26(23)34)11-8-5-6-9-12-28(36)30(2)29(37)18-20-13-16-24(32)27(35)17-20/h5,8,13-17,21-23,25-26,29,31-35,37H,3-4,6-7,9-12,18-19H2,1-2H3/b8-5-,15-14+/t21-,22+,23+,25-,26+,29?/m0/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide?

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide has a molecular weight of 519.68 g/mol, XLogP of 3.39, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide is sourced from PubChem (CID 59663873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).