(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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

C35H37F2NO6 — CID 176767898

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 176767898) has the molecular formula C35H37F2NO6 and a molecular weight of 605.68 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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: 176767898
• Molecular Formula: C35H37F2NO6
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.26
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(N)cc6)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H37F2NO6/c1-32-11-10-23(40)14-26(32)27(36)15-25-24-16-30-35(29(42)18-39,33(24,2)17-28(41)34(25,32)37)44-31(43-30)21-5-3-4-20(13-21)12-19-6-8-22(38)9-7-19/h3-11,13-14,24-25,27-28,30-31,39,41H,12,15-18,38H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: ZFGMDJUHSGZOQK-BFQQSILCSA-N
• XLogP: 4.50
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 176767898) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(N)cc6)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 ZFGMDJUHSGZOQK-BFQQSILCSA-N. The full InChI is InChI=1S/C35H37F2NO6/c1-32-11-10-23(40)14-26(32)27(36)15-25-24-16-30-35(29(42)18-39,33(24,2)17-28(41)34(25,32)37)44-31(43-30)21-5-3-4-20(13-21)12-19-6-8-22(38)9-7-19/h3-11,13-14,24-25,27-28,30-31,39,41H,12,15-18,38H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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?

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 605.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-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 176767898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).