3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid

C35H38O9 — CID 167194355

About 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid

3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid (PubChem CID 167194355) has the molecular formula C35H38O9 and a molecular weight of 602.68 g/mol. Its IUPAC name is 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid
• PubChem CID: 167194355
• Molecular Formula: C35H38O9
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.25
• IUPAC Name: 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic 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(Oc4cccc(C(=O)O)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C35H38O9/c1-33-13-12-22(37)15-21(33)8-11-25-26-16-29-35(28(39)18-36,34(26,2)17-27(38)30(25)33)44-32(43-29)19-6-9-23(10-7-19)42-24-5-3-4-20(14-24)31(40)41/h3-7,9-10,12-15,22,25-27,29-30,32,36-38H,8,11,16-18H2,1-2H3,(H,40,41)/t22?,25-,26-,27-,29+,30+,32-,33-,34-,35+/m0/s1
• InChIKey: DMSAPANXZJZIEU-MHUWTESESA-N
• XLogP: 4.57
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid?

The IUPAC name of 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid (CID 167194355) is 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid.

What is the SMILES notation for 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid?

The canonical SMILES for 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic 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(Oc4cccc(C(=O)O)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid?

The InChIKey is DMSAPANXZJZIEU-MHUWTESESA-N. The full InChI is InChI=1S/C35H38O9/c1-33-13-12-22(37)15-21(33)8-11-25-26-16-29-35(28(39)18-36,34(26,2)17-27(38)30(25)33)44-32(43-29)19-6-9-23(10-7-19)42-24-5-3-4-20(14-24)31(40)41/h3-7,9-10,12-15,22,25-27,29-30,32,36-38H,8,11,16-18H2,1-2H3,(H,40,41)/t22?,25-,26-,27-,29+,30+,32-,33-,34-,35+/m0/s1.

What are the key properties of 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid?

3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid has a molecular weight of 602.68 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S,2S,4R,6S,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]phenoxy]benzoic acid is sourced from PubChem (CID 167194355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).