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34-Hydroxy Sirolimus

CAT: 1134-ESS0312-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0312-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
185107-79-3
Structure Composition
C 65.71% H 8.76% N 1.50% O 24.03%
Synonyms
34-Hydroxy Rapamycin, Secorapamycin B
UDF Signal Word
NONE
Hazard Statement
Not dangerous goods.
Applications
Sirolimus (Rapamycin) Impurity
Molecular Formula
C51H81NO14
Molecular Weight
932.21252
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Secorapamycin B
CAS Number185107-79-3
PubChem CID102533263
IUPAC Name(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14,20-dihydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
Molecular FormulaC51H81NO14
Molecular Weight932.2
XLogP6.4
Topological Polar Surface Area227
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Heavy Atom Count66
Formal Charge0
Complexity1740
SMILES
C[C@@H]1CC[C@H](O[C@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O)C[C@@H](/C(=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@@H]([C@@H](/C(=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@H]([C@@H](C3)OC)O)O)/C)O)OC)/C)OC
InChI
InChI=1S/C51H81NO14/c1-30(24-34(5)45(56)47(65-10)46(57)35(6)25-32(3)41(54)29-42(55)33(4)26-37-20-22-40(53)44(27-37)64-9)16-12-11-13-17-31(2)43(63-8)28-38-21-19-36(7)51(62,66-38)48(58)49(59)52-23-15-14-18-39(52)50(60)61/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,55,57,62H,14-15,18-24,26-29H2,1-10H3,(H,60,61)/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChIKey
HAZKEXYMOCBCBG-HPLJOQBZSA-N
Chemical Structure
2D Structure
2D structure of Secorapamycin B
CAS: 185107-79-3
CID: 102533263
Formula: C51H81NO14
MW: 932.2
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight932.2
XLogP36.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Exact Mass931.56570626
Monoisotopic Mass931.56570626
Topological Polar Surface Area227 Ų
Heavy Atom Count66
Formal Charge0
Complexity1740
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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