11-Oxomogroside IIe

CAT: 1407-AB2666Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1407-AB2666Size:10 mg

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CAS Number

918972-06-2

Purity

98% (HPLC)

Molecular Formula

C42H70O14

Molecular Weight

799.008

Chemical Information

11-Oxomogroside IIE

11-Oxomogroside IIE has been reported in Siraitia grosvenorii with data available.

CAS Number	918972-06-2
PubChem CID	101412310
IUPAC Name	(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Molecular Formula	C42H70O14
Molecular Weight	799.0
XLogP	1.9
Topological Polar Surface Area	236
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Heavy Atom Count	56
Formal Charge	0
Complexity	1450

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)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C

InChI

InChI=1S/C42H70O14/c1-20(9-13-29(39(4,5)52)56-37-35(51)33(49)31(47)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)27(45)17-41(21,40)7)11-14-28(38(22,2)3)55-36-34(50)32(48)30(46)24(18-43)53-36/h10,20-21,23-26,28-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1

InChIKey

TUFDSEMWRYIOBO-SBBXLVFCSA-N

Chemical Structure

2D Structure

CAS: 918972-06-2

CID: 101412310

Formula: C42H70O14

MW: 799.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	799.0
XLogP3	1.9
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Exact Mass	798.47655690
Monoisotopic Mass	798.47655690
Topological Polar Surface Area	236 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1450
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
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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CNB48153-01	11-Oxomogroside III
TBW01341	11-Oxomogroside III
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T10042-01	11-Oxomogroside IIa
MBS5825110	11-Oxomogroside IV A
BUP24184-01	11-Oxomogroside IIIE
M32558-01	11-Oxomogroside IVa
T10043	11-Oxomogroside IIe
TBZ2669	11-Oxomogroside I

11-Oxomogroside IIe

Chemical Information

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