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

C35H37F2NO6S — CID 134491753

About (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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 134491753) has the molecular formula C35H37F2NO6S and a molecular weight of 637.75 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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: 134491753
• Molecular Formula: C35H37F2NO6S
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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](c5ccc(CSc6ccc(N)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H37F2NO6S/c1-32-12-11-22(40)13-26(32)27(36)14-25-24-15-30-35(29(42)17-39,33(24,2)16-28(41)34(25,32)37)44-31(43-30)20-5-3-19(4-6-20)18-45-23-9-7-21(38)8-10-23/h3-13,24-25,27-28,30-31,39,41H,14-18,38H2,1-2H3/t24-,25-,27-,28-,30+,31-,32-,33-,34-,35+/m0/s1
• InChIKey: OUXFXJUDVPDIII-HWIYRGLUSA-N
• XLogP: 5.20
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	5.20
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,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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 134491753) is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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](c5ccc(CSc6ccc(N)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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 OUXFXJUDVPDIII-HWIYRGLUSA-N. The full InChI is InChI=1S/C35H37F2NO6S/c1-32-12-11-22(40)13-26(32)27(36)14-25-24-15-30-35(29(42)17-39,33(24,2)16-28(41)34(25,32)37)44-31(43-30)20-5-3-19(4-6-20)18-45-23-9-7-21(38)8-10-23/h3-13,24-25,27-28,30-31,39,41H,14-18,38H2,1-2H3/t24-,25-,27-,28-,30+,31-,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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 637.75 g/mol, XLogP of 5.20, 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,12R,13S,19S)-6-[4-[(4-aminophenyl)sulfanylmethyl]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 134491753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).