(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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
PubChem CID: 163042564
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 | 2.6 |
| Molecular Formula | C41H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUPUEDUABCUXQM-SLYFPBAESA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -0.903 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.635 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 Swissadme | 0.0 |
| Exact Mass | 768.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 769.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.789988400000004 |
| Inchi | InChI=1S/C41H68O13/c1-36(2)13-14-41(20-44)22(15-36)21-7-8-26-37(3)11-10-28(38(4,19-43)25(37)9-12-39(26,5)40(21,6)16-27(41)46)53-35-33(29(47)23(45)18-51-35)54-34-32(50)31(49)30(48)24(17-42)52-34/h7,22-35,42-50H,8-20H2,1-6H3/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(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)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 | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Malesianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alectra Parasitica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Diospyros Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dolichopentas Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Genista Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gynoxys Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Libocedrus Plumosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ruellia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stephania Epigaea (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Targionia Hypophylla (Plant) Rel Props:Source_db:cmaup_ingredients