(2S,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-6-butoxycarbonyl-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-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: 162990326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-6-butoxycarbonyl-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-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 | 5.6 |
| Molecular Formula | C47H72O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHJJPSKLKCWPDR-QENJSXCASA-N |
| Fcsp3 | 0.8723404255319149 |
| Logs | -4.295 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.787 |
| Compound Name | (2S,4aS,6aS,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-6-butoxycarbonyl-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-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 | 892.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 892.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 893.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.546077400000003 |
| Inchi | InChI=1S/C47H72O16/c1-10-11-20-59-38(55)34-30(51)31(52)35(63-39-32(53)28(49)29(50)33(61-39)37(54)58-9)40(62-34)60-27-13-14-45(6)26(42(27,2)3)12-15-47(8)36(45)25(48)21-23-24-22-44(5,41(56)57)17-16-43(24,4)18-19-46(23,47)7/h21,24,26-36,39-40,49-53H,10-20,22H2,1-9H3,(H,56,57)/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34+,35+,36-,39+,40+,43+,44-,45+,46-,47-/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)OC)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