(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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

C39H47NO7 — CID 176584248

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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 176584248) has the molecular formula C39H47NO7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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: 176584248
• Molecular Formula: C39H47NO7
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.34
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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: CC(C)OCc1ccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1N
• InChI: InChI=1S/C39H47NO7/c1-22(2)45-21-26-10-7-24(16-31(26)40)15-23-5-8-25(9-6-23)36-46-34-18-30-29-12-11-27-17-28(42)13-14-37(27,3)35(29)32(43)19-38(30,4)39(34,47-36)33(44)20-41/h5-10,13-14,16-17,22,29-30,32,34-36,41,43H,11-12,15,18-21,40H2,1-4H3/t29-,30-,32-,34+,35+,36+,37-,38-,39+/m0/s1
• InChIKey: PUCHVYMUQVRMMU-GIDOCWSESA-N
• XLogP: 5.39
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	5.39
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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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 176584248) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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 CC(C)OCc1ccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1N.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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 PUCHVYMUQVRMMU-GIDOCWSESA-N. The full InChI is InChI=1S/C39H47NO7/c1-22(2)45-21-26-10-7-24(16-31(26)40)15-23-5-8-25(9-6-23)36-46-34-18-30-29-12-11-27-17-28(42)13-14-37(27,3)35(29)32(43)19-38(30,4)39(34,47-36)33(44)20-41/h5-10,13-14,16-17,22,29-30,32,34-36,41,43H,11-12,15,18-21,40H2,1-4H3/t29-,30-,32-,34+,35+,36+,37-,38-,39+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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 641.81 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]methyl]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 176584248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).