11-Deoxymogroside IIIE

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CAS Number

1793003-47-0

MDL Number

MFCD32197425

Purity

≥98%

Smiles

C[C@]12[C@] ([C@@]3 (C) [C@] (C) (CC1) [C@@] ([C@@H] (CC[C@@H] (O[C@H]4[C@H] (O[C@@H]5O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]5O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O4) [C@] (C) (C) O) C) (CC3) [H]) (CC=C6[C@]2 (CC[C@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) C6 (C) C) [H]) [H]

Chemical Information

11-Deoxymogroside IIIE

CAS Number	1793003-47-0
PubChem CID	162642232
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula	C48H82O18
Molecular Weight	947.2
XLogP	2
Topological Polar Surface Area	298
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	14
Heavy Atom Count	66
Formal Charge	0
Complexity	1680

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]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C

InChI

InChI=1S/C48H82O18/c1-22(9-13-31(45(4,5)60)65-43-40(37(57)34(54)28(21-51)63-43)66-42-39(59)36(56)33(53)27(20-50)62-42)23-15-16-48(8)29-12-10-24-25(46(29,6)17-18-47(23,48)7)11-14-30(44(24,2)3)64-41-38(58)35(55)32(52)26(19-49)61-41/h10,22-23,25-43,49-60H,9,11-21H2,1-8H3/t22-,23-,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

VBXCGAFICHYWFL-KRPGNBASSA-N

Chemical Structure

2D Structure

CAS: 1793003-47-0

CID: 162642232

Formula: C48H82O18

MW: 947.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	947.2
XLogP3	2
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	14
Exact Mass	946.55011576
Monoisotopic Mass	946.55011576
Topological Polar Surface Area	298 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
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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11-Deoxymogroside IIIE

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