[(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate

C35H51Cl3O12Si — CID 138974122

About [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate

[(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate (PubChem CID 138974122) has the molecular formula C35H51Cl3O12Si and a molecular weight of 798.23 g/mol. Its IUPAC name is [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate.

Molecular Properties

• Compound Name: [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
• PubChem CID: 138974122
• Molecular Formula: C35H51Cl3O12Si
• Molecular Weight: 798.23 g/mol
• Exact Mass: 796.22
• IUPAC Name: [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C3OC(=O)O[C@]34C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)=C1C4(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2OC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C35H51Cl3O12Si/c1-16(2)51(17(3)4,18(5)6)50-21-13-34-28(48-30(42)49-34)26-32(11,27(40)25(46-20(8)39)24(19(21)7)31(34,9)10)22(12-23-33(26,43)14-44-23)47-29(41)45-15-35(36,37)38/h16-18,21-23,25-26,28,43H,12-15H2,1-11H3/t21-,22-,23+,25+,26?,28?,32+,33-,34+/m0/s1
• InChIKey: QPZXDDFJBFKSIP-NVCTUGIMSA-N
• XLogP: 7.13
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.23
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

The IUPAC name of [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate (CID 138974122) is [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate.

What is the SMILES notation for [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

The canonical SMILES for [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C3OC(=O)O[C@]34C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)=C1C4(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2OC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

The InChIKey is QPZXDDFJBFKSIP-NVCTUGIMSA-N. The full InChI is InChI=1S/C35H51Cl3O12Si/c1-16(2)51(17(3)4,18(5)6)50-21-13-34-28(48-30(42)49-34)26-32(11,27(40)25(46-20(8)39)24(19(21)7)31(34,9)10)22(12-23-33(26,43)14-44-23)47-29(41)45-15-35(36,37)38/h16-18,21-23,25-26,28,43H,12-15H2,1-11H3/t21-,22-,23+,25+,26?,28?,32+,33-,34+/m0/s1.

What are the key properties of [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

[(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate has a molecular weight of 798.23 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate is sourced from PubChem (CID 138974122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).