alpha-Hederin

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS: 27013-91-8

Molecular Formula	`C41H66O12`
Molecular Weight	751.0 g/mol
LogP	3.6
Topological Polar Surface Area	196.0 A2
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	12
Rotatable Bonds	6
Exact Mass	750.45544
Heavy Atoms	53
Complexity	1440.0

Chemical Identifiers

CAS Number	27013-91-8
SMILES	`CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O`
InChIKey	`KEOITPILCOILGM-LLJOFIFVSA-N`

📖 Product Overview

alpha-Hederin (CAS: 27013-91-8) is a chemical compound with molecular formula C41H66O12 and molecular weight 751.0 g/mol. Its IUPAC systematic name is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid. LogP 3.6 Topological Polar Surface Area 196.0 A2 Hydrogen Bond Donors 7 Hydrogen Bond Acceptors 12 Rotatable Bonds 6 Exact Mass 750.45544 Heavy Atoms 53 Complexity 1440.0 InChI Key: KEOITPILCOILGM-LLJOFIFVSA-N. SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O.

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