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Isomogroside V

CAT: 0926-BVB03265-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BVB03265-01Size:5 mg
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CAS Number
1126032-65-2
Smiles
C[C@H] (CC[C@H] (C (C) (C) O) O[C@H]1[C@@H] ([C@H] ([C@@H] ([C@H] (O1) CO[C@H]2[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) [C@H]4CC[C@@]5 ([C@@]4 (C[C@H] ([C@@]6 ([C@H]5CC=C7[C@H]6CC[C@@H] (C7 (C) C) O[C@H]8[C@@H] ([C@H] ([C@@H] ([C@H] (O8) CO) O[C@H]9[C@@H] ([C@H] ([C@@H] ([C@H] (O9) CO) O) O) O) O) O) C) O) C) C
Molecular Formula
C60H102O29
Molecular Weight
1,287.45 g/mol
Controlled
No

Chemical Information

Isomogroside V

Isomogroside V is a mogroside and a beta-D-glucoside. It has a role as a plant metabolite.

CAS Number1126032-65-2
PubChem CID87753664
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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 FormulaC60H102O29
Molecular Weight1287.4
XLogP-3.7
Topological Polar Surface Area477
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count29
Rotatable Bond Count20
Heavy Atom Count89
Formal Charge0
Complexity2360
SMILES
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[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)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)C
InChI
InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)87-55-50(89-54-47(77)42(72)38(68)29(20-63)83-54)43(73)39(69)31(85-55)22-80-51-45(75)40(70)36(66)27(18-61)81-51)24-15-16-58(6)32-12-10-25-26(60(32,8)33(65)17-59(24,58)7)11-14-34(56(25,2)3)86-52-48(78)44(74)49(30(21-64)84-52)88-53-46(76)41(71)37(67)28(19-62)82-53/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,58+,59-,60+/m1/s1
InChIKey
SQKPHECGTGXVQW-MRLZYGMXSA-N
Chemical Structure
2D Structure
2D structure of Isomogroside V
CAS: 1126032-65-2
CID: 87753664
Formula: C60H102O29
MW: 1287.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1287.4
XLogP3-3.7
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count29
Rotatable Bond Count20
Exact Mass1286.65067721
Monoisotopic Mass1286.65067721
Topological Polar Surface Area477 Ų
Heavy Atom Count89
Formal Charge0
Complexity2360
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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