(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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 165384944

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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 165384944) has the molecular formula C35H37F2NO7 and a molecular weight of 621.68 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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: 165384944
• Molecular Formula: C35H37F2NO7
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.25
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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(F)c(OCc4cccc(N)c4)c3F)O[C@]12C(=O)CO
• InChI: InChI=1S/C35H37F2NO7/c1-33-11-10-21(40)13-19(33)6-7-22-24-14-28-35(27(42)16-39,34(24,2)15-26(41)29(22)33)45-32(44-28)23-8-9-25(36)31(30(23)37)43-17-18-4-3-5-20(38)12-18/h3-5,8-13,22,24,26,28-29,32,39,41H,6-7,14-17,38H2,1-2H3/t22-,24-,26-,28+,29+,32-,33-,34-,35+/m0/s1
• InChIKey: JOVYLKSZLHKNMM-VZFDKIBYSA-N
• XLogP: 4.73
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	4.73
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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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 165384944) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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(F)c(OCc4cccc(N)c4)c3F)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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 JOVYLKSZLHKNMM-VZFDKIBYSA-N. The full InChI is InChI=1S/C35H37F2NO7/c1-33-11-10-21(40)13-19(33)6-7-22-24-14-28-35(27(42)16-39,34(24,2)15-26(41)29(22)33)45-32(44-28)23-8-9-25(36)31(30(23)37)43-17-18-4-3-5-20(38)12-18/h3-5,8-13,22,24,26,28-29,32,39,41H,6-7,14-17,38H2,1-2H3/t22-,24-,26-,28+,29+,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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 4.73, 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-[3-[(3-aminophenyl)methoxy]-2,4-difluorophenyl]-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 165384944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).