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hederagenin 28-O-beta-D-glucopyranosyl ester

PubChem CID: 21120798

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Compound Synonyms 53931-25-2, hederagenin 28-O-beta-D-glucopyranosyl ester, O-glucopyranosylepiederagenin, 28-, CHEBI:67947, hederagenin 28-O-beta-D-glucopyranoside, CHEMBL1910843, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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, 28-Glc-hederagenin, Hederagenin 28-D-glucoside, hederagenin-28-O-B-glucoside, O-glucopyranosylepiederagenin,28-, hederagenin-28-O-beta-D-glucoside, HY-N2190, BDBM50235150, AKOS037515154, Hederagenin-28-beta-D-glucopyranoside, DA-64091, MS-30883, PD125694, CS-0019498, Q27136424, 1-O-[3beta,23-dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1200.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Uniprot Id P13726
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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
Prediction Hob 0.0
Target Id NPT677
Xlogp 5.0
Molecular Formula C36H58O9
Prediction Swissadme 0.0
Inchi Key WJMMBVSOQPALFO-DLQTVUGOSA-N
Fcsp3 0.9166666666666666
Logs -4.209
Rotatable Bond Count 5.0
Logd 3.486
Compound Name hederagenin 28-O-beta-D-glucopyranosyl ester
Prediction Hob Swissadme 0.0
Exact Mass 634.408
Formal Charge 0.0
Monoisotopic Mass 634.408
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 634.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -6.602376200000004
Inchi InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O
Nring 6.0
Defined Bond Stereocenter Count 0.0