(2S,3R,4S,5R)-2-[(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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 163042707
Connections displayed (default: 10).
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| Topological Polar Surface Area | 278.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C46H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKOPAIREOLJBAY-ISYCRMESSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.946 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.088 |
| Compound Name | (2S,3R,4S,5R)-2-[(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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 901.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.519501400000005 |
| Inchi | InChI=1S/C46H76O17/c1-41(2)13-14-46(21-49)23(15-41)22-7-8-28-42(3)11-10-30(43(4,20-48)27(42)9-12-44(28,5)45(22,6)16-29(46)52)61-39-36(32(54)25(51)19-59-39)63-40-37(34(56)33(55)26(17-47)60-40)62-38-35(57)31(53)24(50)18-58-38/h7,23-40,47-57H,8-21H2,1-6H3/t23-,24+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45+,46+/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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O |
| Nring | 8.0 |
| 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 Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stephania Epigaea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Targionia Hypophylla (Plant) Rel Props:Source_db:cmaup_ingredients