Olean-12-en-28-oicacid, 3-[[2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-arabinopyranosyl]oxy]-23-hydroxy-, O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-b-D-glucopyranosyl ester, (3b,4a)- (14216-03-6)

The Hederacoside C, with the CAS registry number 14216-03-6, is also known as (3beta,4alpha)-3-[[2-O-(6-Deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid O-6-deoxy-alpha-l-mannopyranosyl-(1->4)-O-beta-d-glucopyranosyl-(1->6)-beta-d-glucopyranosyl ester. It belongs to the product categories of AliphaticAnalytical Standards; Herbal Drugs Chromatography; Alcohols; Chemical Class; Esters Alphabetic; H; HA -HT Chemical Class; Heterocyclics; Life Sciences Standards; Natural Compounds; Natural Compounds Chemical Class; Natural Terpene Standards Chemical Class; Oxygen Containing Chemical Class; Polyhydroxy Compound More...Close.... Its EINECS registry number is 238-072-2. This chemical's molecular formula is C₅₉H₉₆O₂₆ and molecular weight is 1221.38. What's more, its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[(3R,4R,5S,6R)-3,
4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,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-carboxylate and systematic name is called 6-Deoxy-α-L-mannopyranosyl-(1->4)-D-glucopyranosyl-(1->6)-1-O-[(3β)-3-{[(2ξ)-2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-erythro-pentopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-β-D -glucopyranose.

Physical properties about Hederacoside C are: (1) ACD/LogP: 4.52; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): 4.52; (4) ACD/LogD (pH 7.4): 4.52; (5) ACD/BCF (pH 5.5): 1605.78; (6) ACD/BCF (pH 7.4): 1605.76; (7) ACD/KOC (pH 5.5): 6854.09; (8) ACD/KOC (pH 7.4): 6854.03; (9) #H bond acceptors: 26; (10) #H bond donors: 15; (11) #Freely Rotating Bonds: 29; (12) Polar Surface Area: 247.82 Å²; (13) Index of Refraction: 1.637; (14) Molar Refractivity: 294.5 cm³; (15) Molar Volume: 820.1 cm³; (16) Surface Tension: 81.9 dyne/cm; (17) Density: 1.48 g/cm³; (18) Melting Point: 222 °C.

When you are dealing with this chemical, you should be very careful. This chemical is harmful if swallowed and may cause damage to health. Therefore, you should not breathe dust and avoid contacting with your skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@H]3O[C@H](COC2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]%105[C@H](/C4=C/C[C@H]9[C@](C)([C@]4(C)CC5)CC[C@@H]8[C@]9(C)CC[C@H](O[C @@H]7OC[C@H](O)[C@H](O)C7O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@]8(C)CO)CC(C)(C)CC%10
(2) InChI: InChI=1/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47?,48?,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
(3) InChIKey: RYHDIBJJJRNDSX-PCYDYEHUBA