(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid

C47H96O13Si3 — CID 134941946

About (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid

(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid (PubChem CID 134941946) has the molecular formula C47H96O13Si3 and a molecular weight of 953.53 g/mol. Its IUPAC name is (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid.

Molecular Properties

• Compound Name: (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid
• PubChem CID: 134941946
• Molecular Formula: C47H96O13Si3
• Molecular Weight: 953.53 g/mol
• Exact Mass: 952.62
• IUPAC Name: (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid
• SMILES: CC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](O)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O)O[Si](C)(C)C(C)(C)C)OC)OC)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C47H96O13Si3/c1-24-33(30-58-61(18,19)44(3,4)5)25-32(2)36(48)26-34(54-15)29-39(49)47(12,13)42(50)40(60-63(22,23)46(9,10)11)37(55-16)27-35(59-62(20,21)45(6,7)8)28-38(56-17)41(43(51)52)57-31-53-14/h25,33-41,48-49H,24,26-31H2,1-23H3,(H,51,52)/b32-25-/t33-,34-,35-,36+,37-,38-,39+,40-,41+/m1/s1
• InChIKey: BKUWEXCHRSPYJA-JEICXVTHSA-N
• XLogP: 9.76
• TPSA: 168.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.53
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid?

The IUPAC name of (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid (CID 134941946) is (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid.

What is the SMILES notation for (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid?

The canonical SMILES for (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid is CC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](O)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O)O[Si](C)(C)C(C)(C)C)OC)OC)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid?

The InChIKey is BKUWEXCHRSPYJA-JEICXVTHSA-N. The full InChI is InChI=1S/C47H96O13Si3/c1-24-33(30-58-61(18,19)44(3,4)5)25-32(2)36(48)26-34(54-15)29-39(49)47(12,13)42(50)40(60-63(22,23)46(9,10)11)37(55-16)27-35(59-62(20,21)45(6,7)8)28-38(56-17)41(43(51)52)57-31-53-14/h25,33-41,48-49H,24,26-31H2,1-23H3,(H,51,52)/b32-25-/t33-,34-,35-,36+,37-,38-,39+,40-,41+/m1/s1.

What are the key properties of (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid?

(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid has a molecular weight of 953.53 g/mol, XLogP of 9.76, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid is sourced from PubChem (CID 134941946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).