Home > Compound List > Compound details
1356839-88-7 molecular structure
click picture or here to close

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-{2-[(tert-butyldimethylsilyl)oxy](2H4)ethoxy}-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

ChemBase ID: 163360
Molecular Formular: C59H97NO14Si
Molecular Mass: 1072.48528
Monoisotopic Mass: 1071.66783332
SMILES and InChIs

SMILES:
C1CCN2[C@@H](C1)C(=O)O[C@H]([C@H](C)C[C@H]1C[C@H]([C@@H](CC1)OCCO[Si](C)(C)C(C)(C)C)OC)CC(=O)[C@@H](/C=C(\C)/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@@H](C[C@@H]1CC[C@H]([C@](C(=O)C2=O)(O1)O)C)OC)\C)C)C)OC)O)C
Canonical SMILES:
CO[C@@H]1C[C@@H](CC[C@H]1OCCO[Si](C(C)(C)C)(C)C)C[C@H]([C@@H]1CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(/[C@@H](C[C@H]2O[C@](C(=O)C(=O)N3[C@H](C(=O)O1)CCCC3)(O)[C@H](C)CC2)OC)\C)C
InChI:
InChI=1S/C59H97NO14Si/c1-37-21-17-16-18-22-38(2)49(68-11)35-45-26-24-43(7)59(67,74-45)55(64)56(65)60-28-20-19-23-46(60)57(66)73-50(36-47(61)39(3)32-42(6)53(63)54(70-13)52(62)41(5)31-37)40(4)33-44-25-27-48(51(34-44)69-12)71-29-30-72-75(14,15)58(8,9)10/h16-18,21-22,32,37,39-41,43-46,48-51,53-54,63,67H,19-20,23-31,33-36H2,1-15H3/b18-16+,21-17+,38-22+,42-32+/t37-,39-,40-,41-,43-,44+,45?,46+,48-,49-,50+,51-,53-,54+,59-/m1/s1
InChIKey:
OCAIMYVVCQFDKI-YCXZHWPJSA-N

Cite this record

CBID:163360 http://www.chembase.cn/molecule-163360.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-{2-[(tert-butyldimethylsilyl)oxy](2H4)ethoxy}-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
IUPAC Traditional name
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-{2-[(tert-butyldimethylsilyl)oxy](2H4)ethoxy}-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Synonyms
42-O-[2-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl-d4]rapamycin
Everolimus-d4 tert-Butyldimethylsilyl Ether
42-O-tert-Butyldimethylsilyloxyethyl-d4 Rapamycin
CAS Number
1356839-88-7
PubChem SID
162257495
PubChem CID
71314414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691477 external link Add to cart
PubChem 71314414 external link
Data Source Data ID Price
TRC
B691477 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 291.5548 cm3 Acid pKa 9.963753 
H Acceptors 13  H Donor
LogD (pH = 5.5) 9.926085  LogD (pH = 7.4) 9.924917 
Log P 9.9261  Polarizability 116.07277 Å3
Polar Surface Area 193.66 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B691477 external link
Intermediate to make Everolimus-d4.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle