Dulcoside C

CAT: 0127-BUP24010-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24010-05Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

64432-09-3

Purity

≥98%

Smiles

C[C@]12[C@]3 ([C@]4 (C[C@] (O[C@H]5[C@H] (O[C@H]6[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O6) [C@@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@H] (O) [C@@H] (CO) O5) (C (=C) C4) CC3) CC[C@@]1 ([C@@] (C (O) =O) (C) CCC2) [H]) [H]

Chemical Information

(4R)-13-[(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaura-16-ene-18-oic acid

CAS Number	64432-09-3
PubChem CID	101797533
IUPAC Name	(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Molecular Formula	C38H60O17
Molecular Weight	788.9
XLogP	-0.5
Topological Polar Surface Area	275
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Heavy Atom Count	55
Formal Charge	0
Complexity	1430

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@]34CC[C@H]5[C@@]6(CCC[C@@]([C@H]6CC[C@]5(C3)CC4=C)(C)C(=O)O)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O

InChI

InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1

InChIKey

RAIDWZDHEYTVLQ-KKZJXQHPSA-N

Chemical Structure

2D Structure

CAS: 64432-09-3

CID: 101797533

Formula: C38H60O17

MW: 788.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	788.9
XLogP3	-0.5
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Exact Mass	788.38305044
Monoisotopic Mass	788.38305044
Topological Polar Surface Area	275 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1430
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
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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