(6aS,9R)-9-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 11968714
Connections displayed (default: 10).
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| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (6aS,9R)-9-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C47H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORIMHMILXLTJPC-FKEKWPRSSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.711 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.968 |
| Compound Name | (6aS,9R)-9-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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 | 912.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 913.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.198769600000003 |
| Inchi | InChI=1S/C47H76O17/c1-22-30(51)33(54)37(64-38-34(55)31(52)25(49)20-59-38)40(61-22)63-36-32(53)26(19-48)62-39(35(36)56)60-21-44(5)27-10-13-46(7)28(43(27,4)12-11-29(44)50)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24?,25-,26+,27?,28?,29?,30+,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,43?,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](O[C@H]([C@@H]2O)OC[C@]3(C4CCC5(C(C4(CCC3O)C)CC=C6[C@]5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients