(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol

C31H54O5Si — CID 11466773

IUPAC(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol
SMILESC/C1=C\C[C@]2(C)[C@@H](O)[C@]3(O)OC[C@@H](C)[C@]3(O)[C@H]2C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C31H54O5Si/c1-21-12-11-13-22(2)18-19-29(8)26(30(33)24(4)20-35-31(30,34)27(29)32)17-15-23(3)25(16-14-21)36-37(9,10)28(5,6)7/h12,15,18,24-27,32-34H,11,13-14,16-17,19-20H2,1-10H3/b21-12+,22-18+,23-15+/t24-,25+,26+,27-,29+,30+,31+/m1/s1
InChIKeyPZTVGJGRLQGBSK-XYAJNPIZSA-N
MW534.85 g/mol
LogP6.65
Rot. Bonds2

About (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol

(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol (PubChem CID 11466773) has the molecular formula C31H54O5Si and a molecular weight of 534.85 g/mol. Its IUPAC name is (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol.

Molecular Properties

Compound Name(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol
PubChem CID11466773
Molecular FormulaC31H54O5Si
Molecular Weight534.85 g/mol
Exact Mass534.37
IUPAC Name(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol
SMILESC/C1=C\C[C@]2(C)[C@@H](O)[C@]3(O)OC[C@@H](C)[C@]3(O)[C@H]2C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C31H54O5Si/c1-21-12-11-13-22(2)18-19-29(8)26(30(33)24(4)20-35-31(30,34)27(29)32)17-15-23(3)25(16-14-21)36-37(9,10)28(5,6)7/h12,15,18,24-27,32-34H,11,13-14,16-17,19-20H2,1-10H3/b21-12+,22-18+,23-15+/t24-,25+,26+,27-,29+,30+,31+/m1/s1
InChIKeyPZTVGJGRLQGBSK-XYAJNPIZSA-N
XLogP6.65
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol?
The IUPAC name of (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol (CID 11466773) is (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol.
What is the SMILES notation for (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol?
The canonical SMILES for (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol is C/C1=C\C[C@]2(C)[C@@H](O)[C@]3(O)OC[C@@H](C)[C@]3(O)[C@H]2C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol?
The InChIKey is PZTVGJGRLQGBSK-XYAJNPIZSA-N. The full InChI is InChI=1S/C31H54O5Si/c1-21-12-11-13-22(2)18-19-29(8)26(30(33)24(4)20-35-31(30,34)27(29)32)17-15-23(3)25(16-14-21)36-37(9,10)28(5,6)7/h12,15,18,24-27,32-34H,11,13-14,16-17,19-20H2,1-10H3/b21-12+,22-18+,23-15+/t24-,25+,26+,27-,29+,30+,31+/m1/s1.
What are the key properties of (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol?
(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol has a molecular weight of 534.85 g/mol, XLogP of 6.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol is sourced from PubChem (CID 11466773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).