(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C36H39NO7 — CID 160834978

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 160834978) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 160834978
• Molecular Formula: C36H39NO7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.27
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• 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(C(=O)Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H39NO7/c1-34-13-12-25(39)16-23(34)10-11-26-27-17-31-36(30(42)19-38,35(27,2)18-29(41)32(26)34)44-33(43-31)22-8-6-21(7-9-22)28(40)15-20-4-3-5-24(37)14-20/h3-9,12-14,16,26-27,29,31-33,38,41H,10-11,15,17-19,37H2,1-2H3/t26-,27-,29-,31+,32+,33-,34-,35-,36+/m0/s1
• InChIKey: XTZHQUKSMRYMBS-DZGIHLABSA-N
• XLogP: 4.30
• TPSA: 136.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 160834978) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one 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(C(=O)Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is XTZHQUKSMRYMBS-DZGIHLABSA-N. The full InChI is InChI=1S/C36H39NO7/c1-34-13-12-25(39)16-23(34)10-11-26-27-17-31-36(30(42)19-38,35(27,2)18-29(41)32(26)34)44-33(43-31)22-8-6-21(7-9-22)28(40)15-20-4-3-5-24(37)14-20/h3-9,12-14,16,26-27,29,31-33,38,41H,10-11,15,17-19,37H2,1-2H3/t26-,27-,29-,31+,32+,33-,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 597.71 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 160834978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).