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Secorapamycin A (Seco Rapamycin)

CAT: 0013-GTR19153934-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153934-01Size:25 mg
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Description
Seco-rapamycin (Secorapamycin A) is the first in vivo open-ring metabolite of rapamycin that does not affect mTOR..
CAS Number
147438-27-5
Purity
>98%
Smiles
O=C ([C@H]1N (C (C ([C@@]2 (O) [C@H] (C) CC[C@@H] (C[C@H] (OC) /C (C) =C/C=C/C=C/[C@@H] (C) C[C@@H] (C) C ([C@H] (OC) [C@H] (O) /C (C) =C/[C@@H] (C) C (/C=C/[C@H] (C) C[C@H]3C[C@@H] (OC) [C@H] (O) CC3) =O) =O) O2) =O) =O) CCCC1) O
Molecular Formula
C51H78NNaO13
Molecular Weight
936.15
Notes
For research use only.

Chemical Information

Secorapamycin A
CAS Number147438-27-5
PubChem CID71772274
IUPAC Name(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-carboxylic acid
Molecular FormulaC51H79NO13
Molecular Weight914.2
XLogP7.6
Topological Polar Surface Area206
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Heavy Atom Count65
Formal Charge0
Complexity1750
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
InChI
InChI=1S/C51H79NO13/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)/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
ZAVMPSVOEQNVCP-FWSQOCJKSA-N
Chemical Structure
2D Structure
2D structure of Secorapamycin A
CAS: 147438-27-5
CID: 71772274
Formula: C51H79NO13
MW: 914.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight914.2
XLogP37.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Exact Mass913.55514157
Monoisotopic Mass913.55514157
Topological Polar Surface Area206 Ų
Heavy Atom Count65
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-19555Seco Rapamycin
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