Basic information
- CAS
745779-75-3- Standard SMILES
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCO- InChIKey
IENBGEQGDJTPQU-GIZKHTGYSA-N- Molecular formula
- C52H81NO14
- Average molar mass
- 944.2 g/mol
- Monoisotopic mass
- 943.56570626
Names & identifiers
- Preferred name
- 7-O-Demethyl-42-O-(2-hydroxyethyl)rapamycin
- IUPAC
- (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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
- English name
- Everolimus Impurity 1
- Molecular formula
- C52H81NO14
- Molecular weight
- 944.21
Names & synonyms
O-Desmethyl Everolimus16-O-Demethyl-sdz rad16-O-Demethyl-everolimusECI6WI7P2QEverolimus 30-o-desmethyl impurity7-O-Demethyl-42-O-(2-hydroxyethyl)rapamycinRapamycin, 7-O-demethyl-42-O-(2-hydroxyethyl)-UNII-ECI6WI7P2Q745779-75-3RefChem:106453SCHEMBL18392950DTXSID90861425
Show more names
Desmethyl EverolimusEverolimus Impurity 1Everolimus Impurity 005-98Everolimus Impurity 1（005-98）O-Desmethyl Everolimus (>80%)O-Desmethyl Everolimus (Technical Grade)O-Desmethyl Everolimus (Everolimus Impurity）Everolimus Impurity 1 (O-Desmethyl Everolimus)
(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,21,27-trihydroxy-3-((R)-1-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)propan-2-yl)-10-methoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentaone(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,21,27-Trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10-methoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 8
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,790
Physicochemical properties
- Boiling point
- 1011.5 · 1011.5±75.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 10.41 · 10.41±0.70(Predicted)
- form
- Solid
- color
- White to Pale Beige
- Stability
- Hygroscopic
- InChIKey
- IENBGEQGDJTPQU-UBXIQXQTNA-N
- FDA UNII
- 6 WI7P2Q · ECI6WI7P2Q
Chemistry & industry
Applications
UsesO-Desmethyl Everolimus is an impurity of Everolimus (E945400). Everolimus is a derivative of Rapamycin. Everolimus inhibits cytokine-mediated lymphocyte proliferation.
Suppliers36 total
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Related reactions
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Compound notes
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