[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162860301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C55H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHBOJASDMBSUJJ-PKHRUETGSA-N |
| Fcsp3 | 0.9272727272727272 |
| Logs | -3.648 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.648 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1116.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1116.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1117.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.666773200000003 |
| Inchi | InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74-45)21-70-25(2)57/h9,24,27-48,56,58-68H,10-23H2,1-8H3/t24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,51-,52-,53+,54+,55+/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]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]7([C@@H]6CC(CC7)(C)C)C(=O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)COC(=O)C)O)O)O)O)O)O)C)C)C)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients