(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 162665851
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| Compound Synonyms | CHEMBL4783500 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C36H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCMUMJLYCIAMKY-UGMRTHNXSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -3.693 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.66 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2024716000000035 |
| Inchi | InChI=1S/C36H54O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-21,23-27,29,38-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)/t19-,20-,21+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients