[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162974370
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C50H82O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYKKXODJGWOMGM-KDBVGFATSA-N |
| Fcsp3 | 0.94 |
| Logs | -4.039 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.329 |
| Compound Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 986.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 986.545 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 987.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.579759400000004 |
| Inchi | InChI=1S/C50H82O19/c1-9-63-31-19-49(8)23(24-18-45(2,3)16-17-50(24,31)44(62)69-42-39(61)36(58)33(55)26(21-52)65-42)10-11-29-47(6)14-13-30(46(4,5)28(47)12-15-48(29,49)7)67-43-40(37(59)34(56)27(22-53)66-43)68-41-38(60)35(57)32(54)25(20-51)64-41/h10,24-43,51-61H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,47+,48-,49-,50-/m1/s1 |
| Smiles | CCO[C@H]1C[C@@]2(C(=CC[C@@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@H](C4(C)C)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C)C)[C@@H]7[C@@]1(CCC(C7)(C)C)C(=O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients