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Temsirolimus Acetonide

CAT: 0572-TRC-T017970-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T017970-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
162635-03-2
Hazard Statement
No Data Available
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](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)C5(C)COC(C)(C)OC5
Molecular Formula
C59 H91 N O16
Molecular Weight
1070.35
InChI
InChI=1S/C59H91NO16/c1-35-19-15-14-16-20-36(2)47(69-11)31-43-24-22-41(7)59(68,76-43)53(64)54(65)60-26-18-17-21-44(60)55(66)74-48(32-45(61)37(3)28-40(6)51(63)52(71-13)50(62)39(5)27-35)38(4)29-42-23-25-46(49(30-42)70-12)75-56(67)58(10)33-72-57(8,9)73-34-58/h14-16,19-20,28,35,37-39,41-44,46-49,51-52,63,68H,17-18,21-27,29-34H2,1-13H3/b16-14+,19-15+,36-20+,40-28+/t35-,37-,38-,39-,41-,42+,43+,44+,46-,47+,48+,49-,51-,52+,59-/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

CID 131668088
CAS Number162635-03-2
PubChem CID131668088
IUPAC Name[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,18R,19R,21R,23S,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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
Molecular FormulaC59H91NO16
Molecular Weight1070.3
XLogP7.1
Topological Polar Surface Area220
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count76
Formal Charge0
Complexity2140
SMILES
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=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)C5(COC(OC5)(C)C)C)C)C)O)OC)C)C)C)OC
InChI
InChI=1S/C59H91NO16/c1-35-19-15-14-16-20-36(2)47(69-11)31-43-24-22-41(7)59(68,76-43)53(64)54(65)60-26-18-17-21-44(60)55(66)74-48(32-45(61)37(3)28-40(6)51(63)52(71-13)50(62)39(5)27-35)38(4)29-42-23-25-46(49(30-42)70-12)75-56(67)58(10)33-72-57(8,9)73-34-58/h14-16,19-20,28,35,37-39,41-44,46-49,51-52,63,68H,17-18,21-27,29-34H2,1-13H3/t35-,37-,38-,39-,41-,42+,43+,44+,46-,47+,48+,49-,51-,52+,59-/m1/s1
InChIKey
YGGRYGCDSJUKRW-HXHLHDFISA-N
Chemical Structure
2D Structure
2D structure of CID 131668088
CAS: 162635-03-2
CID: 131668088
Formula: C59H91NO16
MW: 1070.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1070.3
XLogP37.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass1069.63378582
Monoisotopic Mass1069.63378582
Topological Polar Surface Area220 Ų
Heavy Atom Count76
Formal Charge0
Complexity2140
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count4
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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