(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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

C36H41NO7 — CID 174274002

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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-[[5-amino-2-(hydroxymethyl)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 174274002) has the molecular formula C36H41NO7 and a molecular weight of 599.72 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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-[[5-amino-2-(hydroxymethyl)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: 174274002
• Molecular Formula: C36H41NO7
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.29
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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: 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(Cc4cc(N)ccc4CO)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H41NO7/c1-34-12-11-26(40)15-24(34)8-10-27-28-16-31-36(30(42)19-39,35(28,2)17-29(41)32(27)34)44-33(43-31)21-5-3-20(4-6-21)13-23-14-25(37)9-7-22(23)18-38/h3-7,9,11-12,14-15,27-29,31-33,38-39,41H,8,10,13,16-19,37H2,1-2H3/t27-,28-,29-,31+,32+,33+,34-,35-,36+/m0/s1
• InChIKey: GXZYVIDRHFKKQZ-XGSVOVDSSA-N
• XLogP: 3.95
• TPSA: 139.31 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	599.72
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
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-[[5-amino-2-(hydroxymethyl)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-[[5-amino-2-(hydroxymethyl)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 174274002) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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-[[5-amino-2-(hydroxymethyl)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-[[5-amino-2-(hydroxymethyl)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 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(Cc4cc(N)ccc4CO)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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 GXZYVIDRHFKKQZ-XGSVOVDSSA-N. The full InChI is InChI=1S/C36H41NO7/c1-34-12-11-26(40)15-24(34)8-10-27-28-16-31-36(30(42)19-39,35(28,2)17-29(41)32(27)34)44-33(43-31)21-5-3-20(4-6-21)13-23-14-25(37)9-7-22(23)18-38/h3-7,9,11-12,14-15,27-29,31-33,38-39,41H,8,10,13,16-19,37H2,1-2H3/t27-,28-,29-,31+,32+,33+,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)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-[[5-amino-2-(hydroxymethyl)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 599.72 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 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-[[5-amino-2-(hydroxymethyl)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 174274002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).