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Maejaposide A

CAT: 0013-GTR19228802-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228802-02Size:2 mg
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Description
Maejaposide A
CAS Number
221467-02-3
Smiles
CCC\C=C\C (=O) O[C@H]1CC (C) (C) CC2[C@@]34CCC5[C@@]6 (C) CC[C@H] (O[C@@H]7O[C@@H] ([C@@H] (O) [C@H] (O[C@@H]8O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]8O[C@@H]8O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]8O[C@@H]8OC[C@] (O) (CO) [C@H]8O) [C@H]7O[C@@H]7O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]7O) C (O) =O) C (C) (C) C6CC[C@@]5 (C) [C@]3 (C) C[C@@H] (O) [C@@]12[C@H] (O) O4
Molecular Formula
C65H104O30
Molecular Weight
1365.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Maejaposide A

Maejaposide A has been reported in Maesa japonica with data available.

CAS Number221467-02-3
PubChem CID45360163
IUPAC Name(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1R,2R,4S,5R,10S,13R,17S,22S,23R)-22-[(E)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC65H104O30
Molecular Weight1365.5
XLogP0.6
Topological Polar Surface Area469
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count30
Rotatable Bond Count19
Heavy Atom Count95
Formal Charge0
Complexity2740
SMILES
CCC/C=C/C(=O)O[C@H]1CC(CC2[C@@]13[C@@H](C[C@@]4([C@@]2(CCC5[C@]4(CCC6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)O[C@H]3O)C)O)(C)C
InChI
InChI=1S/C65H104O30/c1-10-11-12-13-36(70)88-35-22-58(3,4)20-32-64-19-15-31-60(7)17-16-34(59(5,6)30(60)14-18-61(31,8)62(64,9)21-33(69)65(32,35)57(82)95-64)89-55-49(94-52-43(77)40(74)38(72)28(23-66)86-52)45(44(78)46(91-55)51(80)81)90-54-48(42(76)39(73)29(24-67)87-54)92-53-47(41(75)37(71)27(2)85-53)93-56-50(79)63(83,25-68)26-84-56/h12-13,27-35,37-50,52-57,66-69,71-79,82-83H,10-11,14-26H2,1-9H3,(H,80,81)/b13-12+/t27-,28+,29+,30?,31?,32?,33+,34-,35-,37-,38-,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+,49+,50-,52-,53-,54-,55+,56-,57+,60-,61+,62-,63+,64-,65+/m0/s1
InChIKey
OIUZCPBHTUXVAW-JWNAJAISSA-N
Chemical Structure
2D Structure
2D structure of Maejaposide A
CAS: 221467-02-3
CID: 45360163
Formula: C65H104O30
MW: 1365.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1365.5
XLogP30.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count30
Rotatable Bond Count19
Exact Mass1364.66124190
Monoisotopic Mass1364.66124190
Topological Polar Surface Area469 Ų
Heavy Atom Count95
Formal Charge0
Complexity2740
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T125308-01Maejaposide A
T125307-01Maejaposide C

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