(2R,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2S,3R,4R,5R,6R)-6-butoxycarbonyl-3-[(2R,3S,4R,5S,6S)-6-ethoxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 163076121
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2S,3R,4R,5R,6R)-6-butoxycarbonyl-3-[(2R,3S,4R,5S,6S)-6-ethoxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C48H74O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTWCSMODIRYEAA-DOWDSCGQSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.54 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.131 |
| Compound Name | (2R,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2S,3R,4R,5R,6R)-6-butoxycarbonyl-3-[(2R,3S,4R,5S,6S)-6-ethoxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 907.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8001448000000035 |
| Inchi | InChI=1S/C48H74O16/c1-10-12-21-60-39(56)35-31(52)32(53)36(64-40-33(54)29(50)30(51)34(62-40)38(55)59-11-2)41(63-35)61-28-14-15-46(7)27(43(28,3)4)13-16-48(9)37(46)26(49)22-24-25-23-45(6,42(57)58)18-17-44(25,5)19-20-47(24,48)8/h22,25,27-37,40-41,50-54H,10-21,23H2,1-9H3,(H,57,58)/t25-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,40-,41-,44+,45+,46+,47-,48-/m0/s1 |
| Smiles | CCCCOC(=O)[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]4([C@H]3C(=O)C=C5[C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C)O[C@H]7[C@H]([C@@H]([C@@H]([C@H](O7)C(=O)OCC)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients