(4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-9-[[(2S,3R,4S,5S,6S)-5-[(2S,3S,4R,5R,6S)-4-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 163025343
Connections displayed (default: 10).
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| Topological Polar Surface Area | 354.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-9-[[(2S,3R,4S,5S,6S)-5-[(2S,3S,4R,5R,6S)-4-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C53H86O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLIROJWQOROKCU-NDOVKRQUSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -3.416 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.24 |
| Compound Name | (4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bR)-9-[[(2S,3R,4S,5S,6S)-5-[(2S,3S,4R,5R,6S)-4-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,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 | 1074.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.56 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1075.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.651543799999999 |
| Inchi | InChI=1S/C53H86O22/c1-23-32(58)35(61)42(75-43-37(63)33(59)26(56)21-68-43)46(70-23)74-41-34(60)27(19-54)71-45(39(41)65)73-40-28(20-55)72-44(38(64)36(40)62)69-22-50(5)29-10-13-52(7)30(49(29,4)12-11-31(50)57)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)O[C@@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)OC[C@]4([C@@H]5CC[C@@]6([C@@H]([C@]5(CC[C@H]4O)C)CC=C7[C@]6(CC[C@]8([C@@H]7CC(CC8)(C)C)C(=O)O)C)C)C)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@H](CO9)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 Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients