(1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide

C100H152O22SSi2 — CID 161163470

About (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide

(1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide (PubChem CID 161163470) has the molecular formula C100H152O22SSi2 and a molecular weight of 1794.53 g/mol. Its IUPAC name is (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide.

Molecular Properties

• Compound Name: (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide
• PubChem CID: 161163470
• Molecular Formula: C100H152O22SSi2
• Molecular Weight: 1794.53 g/mol
• Exact Mass: 1793.00
• IUPAC Name: (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C(c3ccccc3)[C@@H]3[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.O=S=O
• InChI: InChI=1S/C53H78O10Si.C47H74O10Si.O2S/c1-29(28-55-64(9,10)52(6,7)8)22-41-33(5)45-43(59-41)26-42-32(4)30(2)23-35(57-42)16-18-39-31(3)24-37(56-39)20-21-53-27-44-48(62-53)49-50(61-44)51(63-53)47-40(60-49)19-17-36(58-47)25-38(54)46(45)34-14-12-11-13-15-34;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;1-3-2/h11-15,29-30,33,35-37,39-51H,3-4,16-28H2,1-2,5-10H3;25-26,29,31-45H,3-4,11-24H2,1-2,5-10H3;/t29-,30+,33-,35-,36+,37-,39?,40-,41+,42?,43-,44+,45+,46?,47-,48?,49-,50+,51-,53-;25-,26+,29+,31-,32+,33-,34+,35?,36-,37+,38?,39-,40+,41-,42?,43-,44+,45-,47-;/m00./s1
• InChIKey: UQFMAOTZTKDINM-DDHVJBAASA-N
• XLogP: 17.52
• TPSA: 234.42 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.53
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide?

The IUPAC name of (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide (CID 161163470) is (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide.

What is the SMILES notation for (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide?

The canonical SMILES for (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide is C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C(c3ccccc3)[C@@H]3[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.O=S=O.

What is the InChIKey of (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide?

The InChIKey is UQFMAOTZTKDINM-DDHVJBAASA-N. The full InChI is InChI=1S/C53H78O10Si.C47H74O10Si.O2S/c1-29(28-55-64(9,10)52(6,7)8)22-41-33(5)45-43(59-41)26-42-32(4)30(2)23-35(57-42)16-18-39-31(3)24-37(56-39)20-21-53-27-44-48(62-53)49-50(61-44)51(63-53)47-40(60-49)19-17-36(58-47)25-38(54)46(45)34-14-12-11-13-15-34;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;1-3-2/h11-15,29-30,33,35-37,39-51H,3-4,16-28H2,1-2,5-10H3;25-26,29,31-45H,3-4,11-24H2,1-2,5-10H3;/t29-,30+,33-,35-,36+,37-,39?,40-,41+,42?,43-,44+,45+,46?,47-,48?,49-,50+,51-,53-;25-,26+,29+,31-,32+,33-,34+,35?,36-,37+,38?,39-,40+,41-,42?,43-,44+,45-,47-;/m00./s1.

What are the key properties of (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide?

(1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide has a molecular weight of 1794.53 g/mol, XLogP of 17.52, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,33R,35R,36S)-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,6S,12S,14R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-23-phenyl-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;sulfur dioxide is sourced from PubChem (CID 161163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).