6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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

C35H37F2NO7 — CID 163422533

About 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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

6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 163422533) has the molecular formula C35H37F2NO7 and a molecular weight of 621.68 g/mol. Its IUPAC name is 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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: 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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: 163422533
• Molecular Formula: C35H37F2NO7
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.25
• IUPAC Name: 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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: CC12C=CC(=O)C=C1C(F)CC1C3CC4OC(c5ccc(Cc6ccc(N)cc6)c(O)c5)OC4(C(=O)CO)C3(C)CC(O)C12F
• InChI: InChI=1S/C35H37F2NO7/c1-32-10-9-22(40)13-25(32)26(36)14-24-23-15-30-35(29(43)17-39,33(23,2)16-28(42)34(24,32)37)45-31(44-30)20-6-5-19(27(41)12-20)11-18-3-7-21(38)8-4-18/h3-10,12-13,23-24,26,28,30-31,39,41-42H,11,14-17,38H2,1-2H3
• InChIKey: AJRCJKOZPZLBPW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 139.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 163422533) is 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 CC12C=CC(=O)C=C1C(F)CC1C3CC4OC(c5ccc(Cc6ccc(N)cc6)c(O)c5)OC4(C(=O)CO)C3(C)CC(O)C12F.

What is the InChIKey of 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 AJRCJKOZPZLBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2NO7/c1-32-10-9-22(40)13-25(32)26(36)14-24-23-15-30-35(29(43)17-39,33(23,2)16-28(42)34(24,32)37)45-31(44-30)20-6-5-19(27(41)12-20)11-18-3-7-21(38)8-4-18/h3-10,12-13,23-24,26,28,30-31,39,41-42H,11,14-17,38H2,1-2H3.

What are the key properties of 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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?

6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 621.68 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-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 163422533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).