1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol

C108H182O14Si2 — CID 161341954

About 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol

1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol (PubChem CID 161341954) has the molecular formula C108H182O14Si2 and a molecular weight of 1760.80 g/mol. Its IUPAC name is 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol.

Molecular Properties

• Compound Name: 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
• PubChem CID: 161341954
• Molecular Formula: C108H182O14Si2
• Molecular Weight: 1760.80 g/mol
• Exact Mass: 1759.31
• IUPAC Name: 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
• SMILES: C/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31.C/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)CC1[C@H]1OC(C)(C)O[C@H]31.CC(=O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)CC1[C@H]1OC(C)(C)O[C@H]31.CC(O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31
• InChI: InChI=1S/C30H52O4Si.C30H52O3Si.C24H40O4.C24H38O3/c1-18(31)20-11-12-21-24-22(14-16-29(20,21)7)30(8)15-13-19(34-35(9,10)27(2,3)4)17-23(30)25-26(24)33-28(5,6)32-25;1-11-19-12-13-21-24-22(15-17-29(19,21)7)30(8)16-14-20(33-34(9,10)27(2,3)4)18-23(30)25-26(24)32-28(5,6)31-25;1-13(25)15-6-7-16-19-17(9-11-23(15,16)4)24(5)10-8-14(26)12-18(24)20-21(19)28-22(2,3)27-20;1-6-14-7-8-16-19-17(10-12-23(14,16)4)24(5)11-9-15(25)13-18(24)20-21(19)27-22(2,3)26-20/h19-26H,11-17H2,1-10H3;11,20-26H,12-18H2,1-10H3;13-21,25-26H,6-12H2,1-5H3;6,15-21,25H,7-13H2,1-5H3/b;19-11-;;14-6-/t19-,20+,21?,22?,23?,24?,25+,26+,29+,30+;20-,21?,22?,23?,24?,25+,26+,29+,30+;13?,14-,15+,16?,17?,18?,19?,20+,21+,23+,24+;15-,16?,17?,18?,19?,20+,21+,23+,24+/m0000/s1
• InChIKey: VMUBAYAMMNTDII-NNISMJKQSA-N
• XLogP: 24.67
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.80
LogP ≤ 5	24.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?

The IUPAC name of 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol (CID 161341954) is 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol.

What is the SMILES notation for 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?

The canonical SMILES for 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol is C/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31.C/C=C1/CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)CC1[C@H]1OC(C)(C)O[C@H]31.CC(=O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)CC1[C@H]1OC(C)(C)O[C@H]31.CC(O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1[C@H]1OC(C)(C)O[C@H]31.

What is the InChIKey of 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?

The InChIKey is VMUBAYAMMNTDII-NNISMJKQSA-N. The full InChI is InChI=1S/C30H52O4Si.C30H52O3Si.C24H40O4.C24H38O3/c1-18(31)20-11-12-21-24-22(14-16-29(20,21)7)30(8)15-13-19(34-35(9,10)27(2,3)4)17-23(30)25-26(24)33-28(5,6)32-25;1-11-19-12-13-21-24-22(15-17-29(19,21)7)30(8)16-14-20(33-34(9,10)27(2,3)4)18-23(30)25-26(24)32-28(5,6)31-25;1-13(25)15-6-7-16-19-17(9-11-23(15,16)4)24(5)10-8-14(26)12-18(24)20-21(19)28-22(2,3)27-20;1-6-14-7-8-16-19-17(10-12-23(14,16)4)24(5)11-9-15(25)13-18(24)20-21(19)27-22(2,3)26-20/h19-26H,11-17H2,1-10H3;11,20-26H,12-18H2,1-10H3;13-21,25-26H,6-12H2,1-5H3;6,15-21,25H,7-13H2,1-5H3/b;19-11-;;14-6-/t19-,20+,21?,22?,23?,24?,25+,26+,29+,30+;20-,21?,22?,23?,24?,25+,26+,29+,30+;13?,14-,15+,16?,17?,18?,19?,20+,21+,23+,24+;15-,16?,17?,18?,19?,20+,21+,23+,24+/m0000/s1.

What are the key properties of 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?

1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol has a molecular weight of 1760.80 g/mol, XLogP of 24.67, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol is sourced from PubChem (CID 161341954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).