(Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

C39H43NO9 — CID 139443547

About (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 139443547) has the molecular formula C39H43NO9 and a molecular weight of 669.77 g/mol. Its IUPAC name is (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
• PubChem CID: 139443547
• Molecular Formula: C39H43NO9
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.29
• IUPAC Name: (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
• SMILES: C[C@]12C=CC(O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(NC(=O)/C=C\C(=O)O)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C39H43NO9/c1-37-15-14-27(42)18-25(37)10-11-28-29-19-32-39(31(44)21-41,38(29,2)20-30(43)35(28)37)49-36(48-32)24-8-6-22(7-9-24)16-23-4-3-5-26(17-23)40-33(45)12-13-34(46)47/h3-9,12-15,17-18,27-30,32,35-36,41-43H,10-11,16,19-21H2,1-2H3,(H,40,45)(H,46,47)/b13-12-/t27?,28-,29-,30-,32+,35+,36+,37-,38-,39+/m0/s1
• InChIKey: HFQHQGFENHCQJS-XWFNCNSPSA-N
• XLogP: 4.25
• TPSA: 162.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (CID 139443547) is (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is C[C@]12C=CC(O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(NC(=O)/C=C\C(=O)O)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?

The InChIKey is HFQHQGFENHCQJS-XWFNCNSPSA-N. The full InChI is InChI=1S/C39H43NO9/c1-37-15-14-27(42)18-25(37)10-11-28-29-19-32-39(31(44)21-41,38(29,2)20-30(43)35(28)37)49-36(48-32)24-8-6-22(7-9-24)16-23-4-3-5-26(17-23)40-33(45)12-13-34(46)47/h3-9,12-15,17-18,27-30,32,35-36,41-43H,10-11,16,19-21H2,1-2H3,(H,40,45)(H,46,47)/b13-12-/t27?,28-,29-,30-,32+,35+,36+,37-,38-,39+/m0/s1.

What are the key properties of (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?

(Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 669.77 g/mol, XLogP of 4.25, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139443547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).