[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate

C109H162O26SSi2 — CID 158368987

About [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate

[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate (PubChem CID 158368987) has the molecular formula C109H162O26SSi2 and a molecular weight of 1976.71 g/mol. Its IUPAC name is [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate.

Molecular Properties

• Compound Name: [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate
• PubChem CID: 158368987
• Molecular Formula: C109H162O26SSi2
• Molecular Weight: 1976.71 g/mol
• Exact Mass: 1975.06
• IUPAC Name: [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate
• SMILES: C=C1CC(OC(=O)c2ccccc2)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=C1CC(OC(=O)c2ccccc2)CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1OS(C)(=O)=O)CC(C)C8=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C7C)OC6C5O2)C4O3
• InChI: InChI=1S/C55H82O14SSi.C54H80O12Si/c1-31(30-60-71(10,11)54(6,7)8)23-44-35(5)41-27-37(56)26-39-18-20-43-48(62-39)52-51-50(65-43)49-47(66-51)29-55(67-49,68-52)22-21-40(63-53(57)36-15-13-12-14-16-36)25-33(3)42(69-70(9,58)59)19-17-38-24-32(2)34(4)45(61-38)28-46(41)64-44;1-30(29-58-67(9,10)53(6,7)8)22-43-34(5)40-26-36(55)25-38-17-19-42-47(60-38)51-50-49(63-42)48-46(64-50)28-54(65-48,66-51)21-20-39(61-52(57)35-14-12-11-13-15-35)24-32(3)41(56)18-16-37-23-31(2)33(4)44(59-37)27-45(40)62-43/h12-16,31-32,35,38-52H,3-4,17-30H2,1-2,5-11H3;11-15,30-31,34,37-51,56H,3-4,16-29H2,1-2,5-10H3
• InChIKey: GUJKWGQYBDYMJX-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 298.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.71
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate?

The IUPAC name of [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate (CID 158368987) is [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate.

What is the SMILES notation for [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate?

The canonical SMILES for [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate is C=C1CC(OC(=O)c2ccccc2)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=C1CC(OC(=O)c2ccccc2)CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1OS(C)(=O)=O)CC(C)C8=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C7C)OC6C5O2)C4O3.

What is the InChIKey of [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate?

The InChIKey is GUJKWGQYBDYMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82O14SSi.C54H80O12Si/c1-31(30-60-71(10,11)54(6,7)8)23-44-35(5)41-27-37(56)26-39-18-20-43-48(62-39)52-51-50(65-43)49-47(66-51)29-55(67-49,68-52)22-21-40(63-53(57)36-15-13-12-14-16-36)25-33(3)42(69-70(9,58)59)19-17-38-24-32(2)34(4)45(61-38)28-46(41)64-44;1-30(29-58-67(9,10)53(6,7)8)22-43-34(5)40-26-36(55)25-38-17-19-42-47(60-38)51-50-49(63-42)48-46(64-50)28-54(65-48,66-51)21-20-39(61-52(57)35-14-12-11-13-15-35)24-32(3)41(56)18-16-37-23-31(2)33(4)44(59-37)27-45(40)62-43/h12-16,31-32,35,38-52H,3-4,17-30H2,1-2,5-11H3;11-15,30-31,34,37-51,56H,3-4,16-29H2,1-2,5-10H3.

What are the key properties of [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate?

[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate has a molecular weight of 1976.71 g/mol, XLogP of 18.42, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-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] benzoate;[(1S,3S,6S,9R,12S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-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] benzoate is sourced from PubChem (CID 158368987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).