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42- (2-Tetrazolyl) rapamycin

CAT: 0013-GTR19206617Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206617Size:50 mg
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Description
42- (2-Tetrazolyl) rapamycin is a prodrug form of a rapamycin analog designed for research use. This compound is utilized in biochemical studies to investigate mTOR pathway inhibition and has applications in both in vitro cellular assays and in vivo model research related to immunosuppression and cytostasis.
CAS Number
221877-56-1
Smiles
[H][C@@]12CC[C@@H] (C) [C@@] (O) (O1) C (=O) C (=O) N1CCCC[C@@]1 ([H]) C (=O) O[C@@] ([H]) (CC (=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] (C2) OC) [C@H] (C) C[C@@H]1CC[C@@H] ([C@@H] (C1) OC) n1ncnn1
Molecular Formula
C52H79N5O12
Molecular Weight
966.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

42-(2-Tetrazolyl)rapamycin
CAS Number221877-56-1
PubChem CID44405767
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-2-yl)cyclohexyl]propan-2-yl]-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
Molecular FormulaC52H79N5O12
Molecular Weight966.2
XLogP6.5
Topological Polar Surface Area219
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count69
Formal Charge0
Complexity1890
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)N5N=CN=N5)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-54-30-53-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
InChIKey
IURNHYDSJVLLPN-JUKNQOCSSA-N
Chemical Structure
2D Structure
2D structure of 42-(2-Tetrazolyl)rapamycin
CAS: 221877-56-1
CID: 44405767
Formula: C52H79N5O12
MW: 966.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight966.2
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass965.57252297
Monoisotopic Mass965.57252297
Topological Polar Surface Area219 Ų
Heavy Atom Count69
Formal Charge0
Complexity1890
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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