(4aS,6aR,6bR,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 10350119
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | BZEMNKDIVQSZFV-YVCVDJGMSA-N |
| Fcsp3 | 0.926829268292683 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Compound Name | (4aS,6aR,6bR,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-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 | 750.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.455 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aS,6aR,6bR,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.279795400000004 |
| Inchi | InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-38(6)25(37(27,4)5)10-13-39(7)26(38)9-8-22-23-18-36(2,3)14-15-40(23,35(48)49)16-17-41(22,39)20-42/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23?,24+,25?,26?,27?,28-,29-,30+,31+,32+,33-,34-,38-,39+,40-,41-/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]2OC3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)CO)C)C)O)O)O)O)O |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H66O12 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients