Calenduloside E

CAT: 0926-FC74357-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-FC74357-01Size:2 mg

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CAS Number

26020-14-4

MDL Number

MFCD11113461

Smiles

C[C@]12CC[C@@H] (C ([C@@H]1CC[C@@]3 ([C@@H]2CC=C4[C@]3 (CC[C@@]5 ([C@H]4CC (CC5) (C) C) C (=O) O) C) C) (C) C) O[C@H]6[C@@H] ([C@H] ([C@@H] ([C@H] (O6) C (=O) O) O) O) O

Molecular Formula

C36H56O9

Molecular Weight

632.82 g/mol

Controlled

Chemical Information

Calenduloside E

Oleanolic acid 3-O-beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid. It is functionally related to an oleanolic acid.

CAS Number	26020-14-4
PubChem CID	176079
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C36H56O9
Molecular Weight	632.8
XLogP	6.1
Topological Polar Surface Area	154
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	45
Formal Charge	0
Complexity	1260

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1

InChIKey

IUCHKMAZAWJNBJ-RCYXVVTDSA-N

Chemical Structure

2D Structure

CAS: 26020-14-4

CID: 176079

Formula: C36H56O9

MW: 632.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	632.8
XLogP3	6.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	632.39243336
Monoisotopic Mass	632.39243336
Topological Polar Surface Area	154 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1260
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
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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Catalog	Name
TJS0928-01	Calenduloside E
T125181-01	Calenduloside H

Calenduloside E

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