1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one

C47H66O11SSi — CID 11170439

About 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one

1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one (PubChem CID 11170439) has the molecular formula C47H66O11SSi and a molecular weight of 867.19 g/mol. Its IUPAC name is 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one
• PubChem CID: 11170439
• Molecular Formula: C47H66O11SSi
• Molecular Weight: 867.19 g/mol
• Exact Mass: 866.41
• IUPAC Name: 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one
• SMILES: CC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]3OC(O)(C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc4ccccc4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H66O11SSi/c1-31(48)24-40-39(54-28-35-20-14-10-15-21-35)25-41-44(56-40)38(30-59(51,52)37-22-16-11-17-23-37)42(49)45-43(57-41)32(2)33(3)47(50,58-45)26-36(29-55-60(7,8)46(4,5)6)53-27-34-18-12-9-13-19-34/h9-23,32-33,36,38-45,49-50H,24-30H2,1-8H3/t32-,33-,36-,38-,39+,40-,41-,42-,43+,44+,45-,47?/m0/s1
• InChIKey: BFSBGXQPPRDPCI-UZVYKVAKSA-N
• XLogP: 7.28
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.19
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one?

The IUPAC name of 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one (CID 11170439) is 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one.

What is the SMILES notation for 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one?

The canonical SMILES for 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one is CC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]3OC(O)(C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc4ccccc4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1.

What is the InChIKey of 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one?

The InChIKey is BFSBGXQPPRDPCI-UZVYKVAKSA-N. The full InChI is InChI=1S/C47H66O11SSi/c1-31(48)24-40-39(54-28-35-20-14-10-15-21-35)25-41-44(56-40)38(30-59(51,52)37-22-16-11-17-23-37)42(49)45-43(57-41)32(2)33(3)47(50,58-45)26-36(29-55-60(7,8)46(4,5)6)53-27-34-18-12-9-13-19-34/h9-23,32-33,36,38-45,49-50H,24-30H2,1-8H3/t32-,33-,36-,38-,39+,40-,41-,42-,43+,44+,45-,47?/m0/s1.

What are the key properties of 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one?

1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one has a molecular weight of 867.19 g/mol, XLogP of 7.28, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one is sourced from PubChem (CID 11170439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).