(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 11722070
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| Compound Synonyms | 103956-33-8, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Oleanolic acid 3-O-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl(1->2)-alpha-L-arabinoside, (3, A)-3-[(O-, A-D-Glucopyranosyl-(1 inverted exclamation marku3)-O-6-deoxy-, A-L-mannopyranosyl-(1 inverted exclamation marku2)-, A-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid, PULSATILLA SAPONIN I, CHEMBL475806, (3beta)-3-{[beta-D-Glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid, HY-N6058, AKOS040760606, CS-0032265, F92773, (3, cent)-3-[(O-, A-D-glucopyranosyl-(1 inverted exclamation marku3)-O-6-deoxy-, A-L-mannopyranosyl-(1 inverted exclamation marku2)-, A-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid, Oleanolic acid 3-O-, A-D-glucosyl-( 1 inverted exclamation marku3)-, A-L-ramnosyl(1 inverted exclamation marku2)-, A-L-arabinoside |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C47H76O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHJWWOZXCKEOGK-YDOLDEOXSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.922 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.592 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 896.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.513 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 897.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9341758 |
| Inchi | InChI=1S/C47H76O16/c1-22-30(50)36(62-38-34(54)33(53)32(52)26(20-48)60-38)35(55)39(59-22)63-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all