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rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside

PubChem CID: 56600269

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Compound Synonyms rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, CHEBI:69511, DTXSID901100684, Q27137850, (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 1338588-96-7, 3beta,7beta,19alpha,28-tetrahydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, I(2)-D-Glucopyranoside, (3I(2),7I(2),19I+/-,21I(2))-7,19-dihydroxy-17-(hydroxymethyl)-13-methyl-Aa(2)-neo-26,28-dinorgammacer-9(11)-en-3-yl 2-O-I(2)-D-glucopyranosyl-
Topological Polar Surface Area 239.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1460.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.7
Molecular Formula C42H70O14
Prediction Swissadme 0.0
Inchi Key DXTJWFNCSOUXFE-FFZXTACGSA-N
Fcsp3 0.9523809523809524
Logs -3.53
Rotatable Bond Count 8.0
Logd 3.053
Compound Name rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 798.477
Formal Charge 0.0
Monoisotopic Mass 798.477
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 799.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Esol -5.355749600000003
Inchi InChI=1S/C42H70O14/c1-19(2)21-14-23(47)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-45)22(46)15-26-38(3,4)27(9-10-39(20,26)5)55-37-34(32(51)30(49)25(17-44)54-37)56-36-33(52)31(50)29(48)24(16-43)53-36/h8,19,21-37,43-52H,9-18H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
Smiles CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
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