methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate

C59H94O15SSi2 — CID 140738637

About methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate

methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate (PubChem CID 140738637) has the molecular formula C59H94O15SSi2 and a molecular weight of 1131.62 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate
• PubChem CID: 140738637
• Molecular Formula: C59H94O15SSi2
• Molecular Weight: 1131.62 g/mol
• Exact Mass: 1130.59
• IUPAC Name: methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate
• SMILES: C=C1C[C@H](CC[C@@]23C[C@H]4O[C@@H]5[C@@H](O[C@H]6CC[C@H](CC(=O)OC)O[C@@H]6[C@H]5O2)[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O1
• InChI: InChI=1S/C59H94O15SSi2/c1-35-27-38(21-23-44-36(2)28-40(66-44)25-26-59-32-49-53(72-59)54-55(71-49)56(73-59)52-45(70-54)24-22-39(68-52)30-50(60)63-10)67-46(37(35)3)31-47-43(34-75(61,62)42-19-17-16-18-20-42)51(64-11)48(69-47)29-41(74-77(14,15)58(7,8)9)33-65-76(12,13)57(4,5)6/h16-20,35,38-41,43-49,51-56H,2-3,21-34H2,1,4-15H3/t35-,38+,39-,40+,41+,43+,44+,45+,46-,47+,48-,49-,51-,52+,53+,54+,55-,56-,59+/m1/s1
• InChIKey: JWFTXWHSVYMUQE-BXWWBFKSSA-N
• XLogP: 10.20
• TPSA: 161.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.62
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate?

The IUPAC name of methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate (CID 140738637) is methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate.

What is the SMILES notation for methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate?

The canonical SMILES for methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate is C=C1C[C@H](CC[C@@]23C[C@H]4O[C@@H]5[C@@H](O[C@H]6CC[C@H](CC(=O)OC)O[C@@H]6[C@H]5O2)[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O1.

What is the InChIKey of methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate?

The InChIKey is JWFTXWHSVYMUQE-BXWWBFKSSA-N. The full InChI is InChI=1S/C59H94O15SSi2/c1-35-27-38(21-23-44-36(2)28-40(66-44)25-26-59-32-49-53(72-59)54-55(71-49)56(73-59)52-45(70-54)24-22-39(68-52)30-50(60)63-10)67-46(37(35)3)31-47-43(34-75(61,62)42-19-17-16-18-20-42)51(64-11)48(69-47)29-41(74-77(14,15)58(7,8)9)33-65-76(12,13)57(4,5)6/h16-20,35,38-41,43-49,51-56H,2-3,21-34H2,1,4-15H3/t35-,38+,39-,40+,41+,43+,44+,45+,46-,47+,48-,49-,51-,52+,53+,54+,55-,56-,59+/m1/s1.

What are the key properties of methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate?

methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate has a molecular weight of 1131.62 g/mol, XLogP of 10.20, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-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]acetate is sourced from PubChem (CID 140738637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).