(2S,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2S,3S,4R,5R,6R)-6-butoxycarbonyl-3-[(2S,3S,4R,5R,6R)-6-butoxycarbonyl-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: 163044843
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2S,3S,4R,5R,6R)-6-butoxycarbonyl-3-[(2S,3S,4R,5R,6R)-6-butoxycarbonyl-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 | 6.9 |
| Molecular Formula | C50H78O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAOHWIZVTUTTNU-IMUKJHFISA-N |
| Fcsp3 | 0.88 |
| Logs | -4.777 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.689 |
| Compound Name | (2S,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2S,3S,4R,5R,6R)-6-butoxycarbonyl-3-[(2S,3S,4R,5R,6R)-6-butoxycarbonyl-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 | 934.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.529 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 935.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.396479600000001 |
| Inchi | InChI=1S/C50H78O16/c1-10-12-22-61-40(57)36-32(53)31(52)35(56)42(64-36)66-38-34(55)33(54)37(41(58)62-23-13-11-2)65-43(38)63-30-15-16-48(7)29(45(30,3)4)14-17-50(9)39(48)28(51)24-26-27-25-47(6,44(59)60)19-18-46(27,5)20-21-49(26,50)8/h24,27,29-39,42-43,52-56H,10-23,25H2,1-9H3,(H,59,60)/t27-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,42+,43-,46+,47-,48+,49-,50-/m0/s1 |
| Smiles | CCCCOC(=O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2O[C@@H]3CC[C@@]4([C@H](C3(C)C)CC[C@]5([C@H]4C(=O)C=C6[C@@]5(CC[C@@]7([C@H]6C[C@@](CC7)(C)C(=O)O)C)C)C)C)C(=O)OCCCC)O)O)O)O)O |
| Nring | 7.0 |
| 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