(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H38FNO6S — CID 139443455

About (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 139443455) has the molecular formula C35H38FNO6S and a molecular weight of 619.76 g/mol. Its IUPAC name is (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 139443455
• Molecular Formula: C35H38FNO6S
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.24
• IUPAC Name: (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CNc1cccc(Sc2ccc([C@@H]3O[C@@H]4CC5[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/C35H38FNO6S/c1-32-14-13-23(39)15-21(32)9-12-26-27-17-30-35(29(41)19-38,33(27,2)18-28(40)34(26,32)36)43-31(42-30)20-7-10-24(11-8-20)44-25-6-4-5-22(16-25)37-3/h4-8,10-11,13-16,26-28,30-31,37-38,40H,9,12,17-19H2,1-3H3/t26-,27?,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: OULGQSZCFIZCAP-IGDFPSAUSA-N
• XLogP: 5.57
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 139443455) is (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-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,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CNc1cccc(Sc2ccc([C@@H]3O[C@@H]4CC5[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,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is OULGQSZCFIZCAP-IGDFPSAUSA-N. The full InChI is InChI=1S/C35H38FNO6S/c1-32-14-13-23(39)15-21(32)9-12-26-27-17-30-35(29(41)19-38,33(27,2)18-28(40)34(26,32)36)43-31(42-30)20-7-10-24(11-8-20)44-25-6-4-5-22(16-25)37-3/h4-8,10-11,13-16,26-28,30-31,37-38,40H,9,12,17-19H2,1-3H3/t26-,27?,28-,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 619.76 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 139443455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).