(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C106H114F4N2O17S2 — CID 159234260

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 159234260) has the molecular formula C106H114F4N2O17S2 and a molecular weight of 1828.20 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 159234260
• Molecular Formula: C106H114F4N2O17S2
• Molecular Weight: 1828.20 g/mol
• Exact Mass: 1826.75
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• 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(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6cccc(N)c6)cc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.Cc1cccc(SCc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C36H39FO6S.C35H36F3NO5S.C35H39NO6/c1-21-5-4-6-26(15-21)44-20-22-7-9-23(10-8-22)32-42-31-17-28-27-12-11-24-16-25(39)13-14-33(24,2)35(27,37)29(40)18-34(28,3)36(31,43-32)30(41)19-38;1-32-11-10-23(40)14-26(32)27(37)15-25-24-16-29-35(31(42)45-18-36,33(24,2)17-28(41)34(25,32)38)44-30(43-29)21-8-6-19(7-9-21)12-20-4-3-5-22(39)13-20;1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h4-10,13-16,27-29,31-32,38,40H,11-12,17-20H2,1-3H3;3-11,13-14,24-25,27-30,41H,12,15-18,39H2,1-2H3;3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t27-,28-,29-,31+,32+,33-,34-,35-,36+;24-,25-,27-,28-,29+,30+,32-,33-,34-,35-;26-,27-,28-,30+,31+,32+,33-,34-,35+/m000/s1
• InChIKey: KTGUWIYANQAAFW-UFYOAKCUSA-N
• XLogP: 16.57
• TPSA: 310.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1828.20
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 159234260) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate 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(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6cccc(N)c6)cc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.Cc1cccc(SCc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is KTGUWIYANQAAFW-UFYOAKCUSA-N. The full InChI is InChI=1S/C36H39FO6S.C35H36F3NO5S.C35H39NO6/c1-21-5-4-6-26(15-21)44-20-22-7-9-23(10-8-22)32-42-31-17-28-27-12-11-24-16-25(39)13-14-33(24,2)35(27,37)29(40)18-34(28,3)36(31,43-32)30(41)19-38;1-32-11-10-23(40)14-26(32)27(37)15-25-24-16-29-35(31(42)45-18-36,33(24,2)17-28(41)34(25,32)38)44-30(43-29)21-8-6-19(7-9-21)12-20-4-3-5-22(39)13-20;1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h4-10,13-16,27-29,31-32,38,40H,11-12,17-20H2,1-3H3;3-11,13-14,24-25,27-30,41H,12,15-18,39H2,1-2H3;3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t27-,28-,29-,31+,32+,33-,34-,35-,36+;24-,25-,27-,28-,29+,30+,32-,33-,34-,35-;26-,27-,28-,30+,31+,32+,33-,34-,35+/m000/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 1828.20 g/mol, XLogP of 16.57, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 159234260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).