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Secorapamycin

CAT: 1134-ESS0316-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0316-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148554-65-8
Structure Composition
C 67.01% H 8.71% N 1.53% O 22.75%
UDF Signal Word
NONE
Hazard Statement
Not dangerous goods.
Applications
Rapamycin (Sirolimus) Impurity
Molecular Formula
C51H79NO13
Molecular Weight
914.1971800000001
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Secorapamycin sodium
CAS Number148554-65-8
PubChem CID71772273
IUPAC Namesodium (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15,19-pentaenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
Molecular FormulaC51H78NNaO13
Molecular Weight936.2
Topological Polar Surface Area209
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Heavy Atom Count66
Formal Charge0
Complexity1760
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/[C@H](C)C[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)O)OC)/C)OC.[Na+]
InChI
InChI=1S/C51H79NO13.Na/c1-31(26-35(5)45(55)47(64-10)46(56)36(6)28-34(4)41(53)23-19-32(2)27-38-21-24-42(54)44(29-38)63-9)16-12-11-13-17-33(3)43(62-8)30-39-22-20-37(7)51(61,65-39)48(57)49(58)52-25-15-14-18-40(52)50(59)60;/h11-13,16-17,19,23,28,31-32,34-35,37-40,42-44,46-47,54,56,61H,14-15,18,20-22,24-27,29-30H2,1-10H3,(H,59,60);/q;+1/p-1/b13-11+,16-12+,23-19+,33-17+,36-28+;/t31-,32+,34-,35-,37-,38+,39+,40+,42-,43+,44-,46-,47+,51-;/m1./s1
InChIKey
DNMSBJYMPJMFNS-OWGFPTNRSA-M
Chemical Structure
2D Structure
2D structure of Secorapamycin sodium
CAS: 148554-65-8
CID: 71772273
Formula: C51H78NNaO13
MW: 936.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight936.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Exact Mass935.53708582
Monoisotopic Mass935.53708582
Topological Polar Surface Area209 Ų
Heavy Atom Count66
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

CatalogName
XFA43827-01Secorapamycin A
TRC-S239555-1MGSecorapamycin B
GTR19153934-01Secorapamycin A (Seco Rapamycin)

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