(1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione

C37H55NO5Si — CID 134839981

IUPAC(1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione
SMILESCC(=O)N1C(=O)[C@@]23OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3C1Cc1ccccc1
InChIInChI=1S/C37H55NO5Si/c1-25-15-13-19-30-23-26(2)27(3)34-32(24-29-17-11-10-12-18-29)38(28(4)39)35(41)37(30,34)42-33(40)22-21-31(20-14-16-25)43-44(8,9)36(5,6)7/h10-13,17-19,23,25,27,30-32,34H,14-16,20-22,24H2,1-9H3/b19-13+/t25-,27+,30-,31+,32?,34-,37+/m0/s1
InChIKeyYPWNHHXFZYLOOG-PIELNWTESA-N
MW621.94 g/mol
LogP8.03
Rot. Bonds4

About (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione

(1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione (PubChem CID 134839981) has the molecular formula C37H55NO5Si and a molecular weight of 621.94 g/mol. Its IUPAC name is (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione.

Molecular Properties

Compound Name(1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione
PubChem CID134839981
Molecular FormulaC37H55NO5Si
Molecular Weight621.94 g/mol
Exact Mass621.38
IUPAC Name(1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione
SMILESCC(=O)N1C(=O)[C@@]23OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3C1Cc1ccccc1
InChIInChI=1S/C37H55NO5Si/c1-25-15-13-19-30-23-26(2)27(3)34-32(24-29-17-11-10-12-18-29)38(28(4)39)35(41)37(30,34)42-33(40)22-21-31(20-14-16-25)43-44(8,9)36(5,6)7/h10-13,17-19,23,25,27,30-32,34H,14-16,20-22,24H2,1-9H3/b19-13+/t25-,27+,30-,31+,32?,34-,37+/m0/s1
InChIKeyYPWNHHXFZYLOOG-PIELNWTESA-N
XLogP8.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.94
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione with MolForge

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Related Compounds

tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479947
(4S)-4-benzyl-3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 69501503
(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one
CID 88983225
tert-butyl (4S)-5-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 24805914
(4S)-4-benzyl-3-[(4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 54768060
[(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 102405138
(1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate
CID 134839807
[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2R,3S)-3-hydroxy-2-methyldecanoate
CID 134874861
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenylpyrrolidine-1-carboxylate
CID 135019708
tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenylpyrrolidine-1-carboxylate
CID 135019762
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one
CID 146161737
(4S)-4-benzyl-3-[(2S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxybutanoyl]-1,3-oxazolidin-2-one
CID 154708522

Frequently Asked Questions

What is the IUPAC name of (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione?
The IUPAC name of (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione (CID 134839981) is (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione.
What is the SMILES notation for (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione?
The canonical SMILES for (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione is CC(=O)N1C(=O)[C@@]23OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3C1Cc1ccccc1.
What is the InChIKey of (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione?
The InChIKey is YPWNHHXFZYLOOG-PIELNWTESA-N. The full InChI is InChI=1S/C37H55NO5Si/c1-25-15-13-19-30-23-26(2)27(3)34-32(24-29-17-11-10-12-18-29)38(28(4)39)35(41)37(30,34)42-33(40)22-21-31(20-14-16-25)43-44(8,9)36(5,6)7/h10-13,17-19,23,25,27,30-32,34H,14-16,20-22,24H2,1-9H3/b19-13+/t25-,27+,30-,31+,32?,34-,37+/m0/s1.
What are the key properties of (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione?
(1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione has a molecular weight of 621.94 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,10R,12E,14S,17S,18S)-20-acetyl-19-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-12,15-diene-3,21-dione is sourced from PubChem (CID 134839981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).