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42-O-Formyl Rapamycin

CAT: 1134-ESS0554-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0554-01Size:5 mg
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CAS Number
1237826-25-3
Synonyms
Everolimus EP Impurity E
UDF Signal Word
Warning
Hazard Statement
Not dangerous goods.
Applications
Everolimus Impurity
Molecular Formula
C52H79NO14
Molecular Weight
942.18
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Store at -18oC
Hazardous Class
Not dangerous goods.

Chemical Information

Everolimus Impurity 12;Everolimus EP Impurity E
CAS Number1237826-25-3
PubChem CID140569793
IUPAC Name[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] formate
Molecular FormulaC52H79NO14
Molecular Weight942.2
XLogP6.6
Topological Polar Surface Area202
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count67
Formal Charge0
Complexity1820
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]4CC[C@H]([C@@H](C4)OC)OC=O)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C52H79NO14/c1-31-16-12-11-13-17-32(2)43(62-8)28-39-21-19-37(7)52(61,67-39)49(58)50(59)53-23-15-14-18-40(53)51(60)66-44(34(4)26-38-20-22-42(65-30-54)45(27-38)63-9)29-41(55)33(3)25-36(6)47(57)48(64-10)46(56)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-40,42-45,47-48,57,61H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,42-,43+,44+,45-,47-,48+,52-/m1/s1
InChIKey
IUPNCBWADBCXHV-MYYCYPOOSA-N
Chemical Structure
2D Structure
2D structure of Everolimus Impurity 12;Everolimus EP Impurity E
CAS: 1237826-25-3
CID: 140569793
Formula: C52H79NO14
MW: 942.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight942.2
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass941.55005619
Monoisotopic Mass941.55005619
Topological Polar Surface Area202 Ų
Heavy Atom Count67
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
434052-0142-O-Formyl Rapamycin
427822-0133-O-Formyl Rapamycin
AR-R01242-0142-O-Desmethyl Rapamycin
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HY-18012342-O- (2-Azidoethyl) -Rapamycin
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