(3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-alpha-L-arabinopyranoside
PubChem CID: 21769537
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| Compound Synonyms | 170663-68-0, (2S,3R,4S,5R,6R)-2-((2S,3R,4S,5S)-2-(((3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4,5-dihydroxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID601122083, (3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-alpha-L-arabinopyranoside, (3I(2),4I(2),22I(2))-22,23-Dihydroxyolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-I+/--L-arabinopyranoside |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C41H68O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXJVNOOPMFNEHF-FBABWEEYSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.274 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.307 |
| Compound Name | (3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-alpha-L-arabinopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.471 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 753.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.178894600000004 |
| Inchi | InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,37+,38-,39+,40+,41+/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(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients