Cas no 158800-84-1 (b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI))
![b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI) structure](https://ossimg.kuujia.com/scimg/159000/158800-84-1x500.png)
158800-84-1 structure
Product Name:b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI)
CAS No:158800-84-1
MF:C55H86O23
MW:1115.25756025314
CID:143971
PubChem ID:10057040
Update Time:2024-03-01
b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-1
- 4)]- (9CI)
- b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®
- b-D-Glucopyranosiduronic acid, [3b,16a,21b(E),22a]-22-(acetyloxy)-16,28-dihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®
- Escin IIIa
- Oleanane, b-D-glucopyranosiduronic acid deriv.
- β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-
- 158800-84-1
- DTXSID401098476
- (3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid
- b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI)
-
- Inchi： 1S/C55H86O23/c1-11-23(2)46(70)78-43-44(71-24(3)59)55(22-58)26(18-50(43,4)5)25-12-13-30-52(8)16-15-32(51(6,7)29(52)14-17-53(30,9)54(25,10)19-31(55)60)74-49-41(76-48-38(66)36(64)34(62)28(21-57)73-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)27(20-56)72-47/h11-12,26-44,47-49,56-58,60-67H,13-22H2,1-10H3,(H,68,69)/b23-11+/t26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,52-,53+,54+,55-/m0/s1
- InChI Key： FYKKYSOHLJFKCW-LMYVUOPQSA-N
- SMILES： O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)[C@@H]2CC(C)(C)[C@H]([C@@H]([C@@]21CO)OC(C)=O)OC(/C(=C/C)/C)=O
Computed Properties
- Exact Mass: 1114.55598899g/mol
- Monoisotopic Mass: 1114.55598899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 23
- Heavy Atom Count: 78
- Rotatable Bond Count: 15
- Complexity: 2270
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 26
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 368?2
b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI) Related Literature
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
158800-84-1 (b-D-Glucopyranosiduronic acid, (3b,16a,21b,22a)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®4)]- (9CI)) Related Products
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