(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate

C101H156O23SSi2 — CID 157108318

About (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate

(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate (PubChem CID 157108318) has the molecular formula C101H156O23SSi2 and a molecular weight of 1826.57 g/mol. Its IUPAC name is (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate
• PubChem CID: 157108318
• Molecular Formula: C101H156O23SSi2
• Molecular Weight: 1826.57 g/mol
• Exact Mass: 1825.03
• IUPAC Name: (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate
• SMILES: C=C1CC(OS(=O)(=O)c2ccc(C)cc2)CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1O)CC(C)C8=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C7C)OC6C5O2)C4O3.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C8C)OC7C6O3)C5O4
• InChI: InChI=1S/C54H82O13SSi.C47H74O10Si/c1-30-12-16-40(17-13-30)68(57,58)67-39-20-21-54-28-47-49(65-54)50-51(64-47)52(66-54)48-43(63-50)19-15-38(61-48)25-36(55)26-41-35(6)44(22-31(2)29-59-69(10,11)53(7,8)9)62-46(41)27-45-34(5)32(3)23-37(60-45)14-18-42(56)33(4)24-39;1-25(24-49-58(9,10)46(6,7)8)17-37-29(5)34-21-30(48)20-32-12-14-36-41(52-32)45-44-43(54-36)42-40(55-44)23-47(56-42,57-45)16-15-33-19-27(3)35(50-33)13-11-31-18-26(2)28(4)38(51-31)22-39(34)53-37/h12-13,16-17,31-32,35,37-39,41-52,56H,4-5,14-15,18-29H2,1-3,6-11H3;25-26,29,31-45H,3-4,11-24H2,1-2,5-10H3
• InChIKey: AGOCRMLKVQZPOX-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 254.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.57
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate?

The IUPAC name of (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate (CID 157108318) is (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate?

The canonical SMILES for (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate is C=C1CC(OS(=O)(=O)c2ccc(C)cc2)CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1O)CC(C)C8=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C7C)OC6C5O2)C4O3.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C8C)OC7C6O3)C5O4.

What is the InChIKey of (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate?

The InChIKey is AGOCRMLKVQZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H82O13SSi.C47H74O10Si/c1-30-12-16-40(17-13-30)68(57,58)67-39-20-21-54-28-47-49(65-54)50-51(64-47)52(66-54)48-43(63-50)19-15-38(61-48)25-36(55)26-41-35(6)44(22-31(2)29-59-69(10,11)53(7,8)9)62-46(41)27-45-34(5)32(3)23-37(60-45)14-18-42(56)33(4)24-39;1-25(24-49-58(9,10)46(6,7)8)17-37-29(5)34-21-30(48)20-32-12-14-36-41(52-32)45-44-43(54-36)42-40(55-44)23-47(56-42,57-45)16-15-33-19-27(3)35(50-33)13-11-31-18-26(2)28(4)38(51-31)22-39(34)53-37/h12-13,16-17,31-32,35,37-39,41-52,56H,4-5,14-15,18-29H2,1-3,6-11H3;25-26,29,31-45H,3-4,11-24H2,1-2,5-10H3.

What are the key properties of (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate?

(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 1826.57 g/mol, XLogP of 17.47, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[(1S,3S,6R,9S,12S,14R,16R,20R,21R,22R,26R,29S,31R,32S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-9-hydroxy-14,21-dimethyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 157108318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).