CAS 136849-88-2 | Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)- | CAS Number 136849-88-2

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136849-88-2 | Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)-

CAS No: 136849-88-2 Catalog No: AG0012GQ MDL No:MFCD20487834

Product Description

Catalog Number:

AG0012GQ

Chemical Name:

Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)-

CAS Number:

136849-88-2

Molecular Formula:

C65H106O32

Molecular Weight:

1399.5179

MDL Number:

MFCD20487834

IUPAC Name:

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-bis[[(2R,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-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

InChI:

InChI=1S/C65H106O32/c1-25-36(70)41(75)47(81)54(88-25)96-52-51(95-56-49(83)44(78)39(73)30(21-68)91-56)32(93-55-48(82)43(77)38(72)29(20-67)90-55)23-87-58(52)94-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-57-50(84)45(79)40(74)31(92-57)22-86-53-46(80)42(76)37(71)28(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,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+,53+,54-,55+,56+,57-,58-,61-,62?,63+,64+,65-/m0/s1

InChI Key:

BGTCFSJRFQXBHW-NILOTJIWSA-N

SMILES:

OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

Properties

Complexity:

2720

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

1398.667g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

1399.531g/mol

Monoisotopic Mass:

1398.667g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

512A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3.5

Literature

Title	Journal
[Chemical constitutents from pre-formulation of lonicerae japonicae flos in shuanghuanglian lyophilized powder for injection].	Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20110601
Liquid chromatography-mass spectrometry analysis of macranthoidin B, macranthoidin A, dipsacoside B, and macranthoside B in rat plasma for the pharmacokinetic investigation.	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20090115