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Mogroside III-A1 5mg

CAT: 0628-A12167-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12167-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88901-42-2

Chemical Information

Mogroside III A1
CAS Number88901-42-2
PubChem CID102594497
IUPAC Name(3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC48H82O19
Molecular Weight963.2
XLogP0.1
Topological Polar Surface Area318
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count14
Heavy Atom Count67
Formal Charge0
Complexity1720
SMILES
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O)C)O)C)C
InChI
InChI=1S/C48H82O19/c1-21(22-15-16-46(6)28-12-10-23-24(11-13-29(51)44(23,2)3)48(28,8)30(52)17-47(22,46)7)9-14-31(45(4,5)61)66-43-40(67-42-39(60)36(57)33(54)26(19-50)64-42)37(58)34(55)27(65-43)20-62-41-38(59)35(56)32(53)25(18-49)63-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22?,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41?,42+,43+,46+,47-,48+/m1/s1
InChIKey
DDDXYRAMQRKPDO-MQMWZZRVSA-N
Chemical Structure
2D Structure
2D structure of Mogroside III A1
CAS: 88901-42-2
CID: 102594497
Formula: C48H82O19
MW: 963.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight963.2
XLogP30.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count14
Exact Mass962.54503038
Monoisotopic Mass962.54503038
Topological Polar Surface Area318 Ų
Heavy Atom Count67
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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