[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2R,9S)-9-hydroxy-16-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-6-methyloxan-2-yl] (4R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-4a,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylate
PubChem CID: 162803038
Connections displayed (default: 10).
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| Topological Polar Surface Area | 618.0 |
|---|---|
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 124.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2R,9S)-9-hydroxy-16-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-6-methyloxan-2-yl] (4R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-4a,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C85H142O39 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFZKHSZPVLBKOD-DROOZSJHSA-N |
| Fcsp3 | 0.9529411764705882 |
| Logs | -2.422 |
| Rotatable Bond Count | 34.0 |
| Logd | 1.5 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2R,9S)-9-hydroxy-16-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-6-methyloxan-2-yl] (4R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-4a,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1786.91 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1786.91 |
| Hydrogen Bond Acceptor Count | 39.0 |
| Molecular Weight | 1788.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.270598400000008 |
| Inchi | InChI=1S/C85H142O39/c1-37-52(92)57(97)63(103)74(115-37)110-28-18-14-10-11-15-19-40(87)20-16-12-13-17-21-48(118-75-61(101)54(94)46(90)33-112-75)72(108)120-68-39(3)117-79(69(66(68)106)122-77-65(105)59(99)67(38(2)116-77)121-76-62(102)55(95)47(91)34-113-76)124-71(107)43-30-80(4,5)29-42-41-22-23-51-81(6)31-44(88)70(82(7,36-86)50(81)24-25-84(51,9)83(41,8)26-27-85(42,43)109)123-78-64(104)58(98)56(96)49(119-78)35-114-73-60(100)53(93)45(89)32-111-73/h22,37-40,42-70,73-79,86-106,109H,10-21,23-36H2,1-9H3/t37-,38-,39+,40-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70-,73-,74+,75-,76-,77-,78-,79-,81-,82-,83+,84+,85+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCCC[C@@H](CCCCCC[C@H](C(=O)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)OC(=O)[C@@H]5CC(C[C@@H]6[C@@]5(CC[C@@]7(C6=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)C)C)C)O)(C)C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients