(2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide

C46H81N3O6Si3 — CID 91867018

IUPAC(2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide
SMILESCC(/C=C/C(=O)N=[N+]=[N-])=C\[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCC/C=C/C(=O)O1
InChIInChI=1S/C46H81N3O6Si3/c1-34(2)58(35(3)4,36(5)6)55-42-30-29-40(53-57(16,17)46(10,11)12)25-21-19-23-27-45(51)52-43(39(9)32-38(8)28-31-44(50)48-49-47)33-37(7)24-20-18-22-26-41(42)54-56(13,14)15/h18,20,23-24,27-32,34-36,39-43H,19,21-22,25-26,33H2,1-17H3/b20-18+,27-23+,30-29+,31-28+,37-24+,38-32+/t39-,40-,41-,42+,43-/m0/s1
InChIKeyDNKMIJPNBFRKOC-JIOLZQGBSA-N
MW856.43 g/mol
LogP14.01
Rot. Bonds13

About (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide

(2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide (PubChem CID 91867018) has the molecular formula C46H81N3O6Si3 and a molecular weight of 856.43 g/mol. Its IUPAC name is (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide.

Molecular Properties

Compound Name(2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide
PubChem CID91867018
Molecular FormulaC46H81N3O6Si3
Molecular Weight856.43 g/mol
Exact Mass855.54
IUPAC Name(2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide
SMILESCC(/C=C/C(=O)N=[N+]=[N-])=C\[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCC/C=C/C(=O)O1
InChIInChI=1S/C46H81N3O6Si3/c1-34(2)58(35(3)4,36(5)6)55-42-30-29-40(53-57(16,17)46(10,11)12)25-21-19-23-27-45(51)52-43(39(9)32-38(8)28-31-44(50)48-49-47)33-37(7)24-20-18-22-26-41(42)54-56(13,14)15/h18,20,23-24,27-32,34-36,39-43H,19,21-22,25-26,33H2,1-17H3/b20-18+,27-23+,30-29+,31-28+,37-24+,38-32+/t39-,40-,41-,42+,43-/m0/s1
InChIKeyDNKMIJPNBFRKOC-JIOLZQGBSA-N
XLogP14.01
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.43
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide?
The IUPAC name of (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide (CID 91867018) is (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide.
What is the SMILES notation for (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide?
The canonical SMILES for (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide is CC(/C=C/C(=O)N=[N+]=[N-])=C\[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCC/C=C/C(=O)O1.
What is the InChIKey of (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide?
The InChIKey is DNKMIJPNBFRKOC-JIOLZQGBSA-N. The full InChI is InChI=1S/C46H81N3O6Si3/c1-34(2)58(35(3)4,36(5)6)55-42-30-29-40(53-57(16,17)46(10,11)12)25-21-19-23-27-45(51)52-43(39(9)32-38(8)28-31-44(50)48-49-47)33-37(7)24-20-18-22-26-41(42)54-56(13,14)15/h18,20,23-24,27-32,34-36,39-43H,19,21-22,25-26,33H2,1-17H3/b20-18+,27-23+,30-29+,31-28+,37-24+,38-32+/t39-,40-,41-,42+,43-/m0/s1.
What are the key properties of (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide?
(2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide has a molecular weight of 856.43 g/mol, XLogP of 14.01, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14S,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoyl azide is sourced from PubChem (CID 91867018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).