(1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C36H39F2NO7 — CID 163816555

About (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 163816555) has the molecular formula C36H39F2NO7 and a molecular weight of 635.70 g/mol. Its IUPAC name is (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 163816555
• Molecular Formula: C36H39F2NO7
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.27
• IUPAC Name: (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-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@@]1(C)[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(N)cc6)c(O)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]21F
• InChI: InChI=1S/C36H39F2NO7/c1-32-11-10-23(41)14-24(32)25(37)16-34(3)27-15-30-35(29(44)18-40,33(27,2)17-28(43)36(32,34)38)46-31(45-30)21-7-6-20(26(42)13-21)12-19-4-8-22(39)9-5-19/h4-11,13-14,25,27-28,30-31,40,42-43H,12,15-18,39H2,1-3H3/t25-,27+,28-,30+,31+,32-,33-,34-,35+,36-/m0/s1
• InChIKey: NRVRVIAJKJHWRO-YDIWGQNCSA-N
• XLogP: 4.60
• TPSA: 139.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	4.60
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 (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 163816555) is (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-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,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-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@@]1(C)[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(N)cc6)c(O)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]21F.

What is the InChIKey of (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is NRVRVIAJKJHWRO-YDIWGQNCSA-N. The full InChI is InChI=1S/C36H39F2NO7/c1-32-11-10-23(41)14-24(32)25(37)16-34(3)27-15-30-35(29(44)18-40,33(27,2)17-28(43)36(32,34)38)46-31(45-30)21-7-6-20(26(42)13-21)12-19-4-8-22(39)9-5-19/h4-11,13-14,25,27-28,30-31,40,42-43H,12,15-18,39H2,1-3H3/t25-,27+,28-,30+,31+,32-,33-,34-,35+,36-/m0/s1.

What are the key properties of (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 635.70 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-1,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 163816555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).