[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-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-carboxylate
PubChem CID: 44451423
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| Compound Synonyms | CHEMBL438206 |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C54H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLSIUEOHGXDDEP-AXSBMVNJSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -3.258 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.642 |
| Compound Name | [(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1118.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1118.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1119.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.219099599999997 |
| Inchi | InChI=1S/C54H86O24/c1-49(2)13-15-54(16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(58)51(4,22-57)29(50)9-12-53(30,52)6)48(70)78-47-42(69)43(77-46-41(68)37(64)33(60)26(19-56)74-46)35(62)28(76-47)21-72-45-40(67)38(65)34(61)27(75-45)20-71-44-39(66)36(63)32(59)25(18-55)73-44/h7,22,24-47,55-56,58-69H,8-21H2,1-6H3/t24-,25-,26-,27-,28-,29+,30?,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,50-,51-,52+,53+,54-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)C)C)(C)C=O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gypsophila Oldhamiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all