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159351-69-6 molecular structure
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(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-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: 130487
Molecular Formular: C53H83NO14
Molecular Mass: 958.22442
Monoisotopic Mass: 957.58135634
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C[C@@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OCCO)C)/C)O)OC)C)C)/C)OC
Canonical SMILES:
OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@H]([C@@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@@H](OC)/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
InChI:
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17-,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
InChIKey:
HKVAMNSJSFKALM-WDSGEKFTSA-N

Cite this record

CBID:130487 http://www.chembase.cn/molecule-130487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-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,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-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-hydroxyethyl)rapamycin
Everolimus
CAS Number
159351-69-6
PubChem SID
162224766
PubChem CID
71308310
6442177
ATC CODE
L04AA18
L01XE10
CHEMBL
1201755
Chemspider ID
21106307
DrugBank ID
DB01590
KEGG ID
D02714
Unique Ingredient Identifier
9HW64Q8G6G
Wikipedia Title
Everolimus

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.96375  H Acceptors 13 
H Donor LogD (pH = 5.5) 7.4038496 
LogD (pH = 7.4) 7.4026814  Log P 7.4038644 
Molar Refractivity 261.7067 cm3 Polarizability 102.04239 Å3
Polar Surface Area 204.66 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Half Life
~30 hours expand Show data source
Legal Status
Rx-only expand Show data source
Pregnancy Category
D (US) expand Show data source
US Licence
Everolimus expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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