Isomogroside V

CAT: 0127-BUP20127-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20127-06Size:100 mg

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CAS Number

1126032-65-2

Synonyms

Iso-mogroside V

Purity

=98%

Smiles

C\C=C(\CO)C(=O)O[C@@H]1C\C(C)=C\[C@@H](O)C\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12

Chemical Information

Isomogroside V

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

CAS Number	1126032-65-2
PubChem CID	87753664
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 Formula	C60H102O29
Molecular Weight	1287.4
XLogP	-3.7
Topological Polar Surface Area	477
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	20
Heavy Atom Count	89
Formal Charge	0
Complexity	2360

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

CAS: 1126032-65-2

CID: 87753664

Formula: C60H102O29

MW: 1287.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1287.4
XLogP3	-3.7
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	20
Exact Mass	1286.65067721
Monoisotopic Mass	1286.65067721
Topological Polar Surface Area	477 Å²
Heavy Atom Count	89
Formal Charge	0
Complexity	2360
Isotope Atom Count	0
Defined Atom Stereocenter Count	35
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS3617639-01	Isomogroside V
TN8656-01	Isomogroside VI
HY-N6815R	Isomogroside V (Standard)

Isomogroside V

Chemical Information

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