[(3R,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate
PubChem CID: 162962533
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(3R,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C48H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUXRCEJKWSOKKB-JUVSAHHLSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.137 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.299 |
| Compound Name | [(3R,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 889.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.621327990476195 |
| Inchi | InChI=1S/C48H72O15/c1-43(2)18-27-26-12-13-31-44(3)16-15-33(62-41-38(57)39(28(52)22-59-41)63-42-37(56)36(55)35(54)29(21-49)60-42)45(4,23-50)30(44)14-17-46(31,5)47(26,6)20-34(48(27,24-51)19-32(43)53)61-40(58)25-10-8-7-9-11-25/h7-12,27-39,41-42,49-57H,13-24H2,1-6H3/t27-,28+,29-,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,41+,42+,44+,45+,46-,47-,48-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@@H]4CC([C@@H](C5)O)(C)C)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients