2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol

C55H94O13Si2 — CID 23229421

About 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol

2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol (PubChem CID 23229421) has the molecular formula C55H94O13Si2 and a molecular weight of 1019.52 g/mol. Its IUPAC name is 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol
• PubChem CID: 23229421
• Molecular Formula: C55H94O13Si2
• Molecular Weight: 1019.52 g/mol
• Exact Mass: 1018.62
• IUPAC Name: 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol
• SMILES: C=C1C[C@H](CC[C@@]23C[C@@H]4O[C@H]5[C@@H](O2)[C@H]2O[C@@H](CCO)CC[C@@H]2O[C@H]5[C@@H]4O3)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@@H](C[C@@H]3COC(C)(C)O3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C55H94O13Si2/c1-31-25-36(18-19-39-32(2)26-37(58-39)21-23-55-29-44-48(65-55)49-50(63-44)51(66-55)47-40(62-49)20-17-35(60-47)22-24-56)59-41(33(31)3)28-43-46(68-70(15,16)53(8,9)10)34(4)45(67-69(13,14)52(5,6)7)42(61-43)27-38-30-57-54(11,12)64-38/h31,34-51,56H,2-3,17-30H2,1,4-16H3/t31-,34+,35-,36+,37+,38-,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-,49+,50-,51+,55+/m1/s1
• InChIKey: BCOAVXNWUKAAJM-UQLBZTKTSA-N
• XLogP: 10.08
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.52
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol?

The IUPAC name of 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol (CID 23229421) is 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol.

What is the SMILES notation for 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol?

The canonical SMILES for 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol is C=C1C[C@H](CC[C@@]23C[C@@H]4O[C@H]5[C@@H](O2)[C@H]2O[C@@H](CCO)CC[C@@H]2O[C@H]5[C@@H]4O3)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@@H](C[C@@H]3COC(C)(C)O3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol?

The InChIKey is BCOAVXNWUKAAJM-UQLBZTKTSA-N. The full InChI is InChI=1S/C55H94O13Si2/c1-31-25-36(18-19-39-32(2)26-37(58-39)21-23-55-29-44-48(65-55)49-50(63-44)51(66-55)47-40(62-49)20-17-35(60-47)22-24-56)59-41(33(31)3)28-43-46(68-70(15,16)53(8,9)10)34(4)45(67-69(13,14)52(5,6)7)42(61-43)27-38-30-57-54(11,12)64-38/h31,34-51,56H,2-3,17-30H2,1,4-16H3/t31-,34+,35-,36+,37+,38-,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-,49+,50-,51+,55+/m1/s1.

What are the key properties of 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol?

2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol has a molecular weight of 1019.52 g/mol, XLogP of 10.08, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol is sourced from PubChem (CID 23229421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).