(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3S,4R,5S,6S)-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162893487
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3S,4R,5S,6S)-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C46H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNYCMZUNOUODED-LZJOJEPKSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -3.574 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.669 |
| Compound Name | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3S,4R,5S,6S)-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 | 914.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.355896000000005 |
| Inchi | InChI=1S/C46H74O18/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)50)61-39-34(55)36(31(52)25(18-47)60-39)62-37-33(54)35(24(49)20-58-37)63-64-38-32(53)30(51)23(48)19-59-38/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,43+,44-,45-,46-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@@H](CO7)O)OO[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Platanifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients