[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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: 6325979
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| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | 2.6 |
| Molecular Formula | C46H74O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJWICSFRNHNDIM-DPCDSROHSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -4.343 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.116 |
| Compound Name | [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | 882.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 883.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.444008400000005 |
| Inchi | InChI=1S/C46H74O16/c1-41(2)14-16-46(40(56)62-38-34(53)30(49)24(48)20-57-38)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-37-35(54)32(51)26(21-58-37)60-39-36(55)33(52)31(50)25(19-47)59-39/h8,23-39,47-55H,9-21H2,1-7H3/t23?,24-,25+,26-,27?,28?,29-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,43-,44?,45+,46-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients