(1S,2R,4R,10R,11S,13R,16S,17S,20S)-4,13,17-trihydroxy-16-[(2R)-2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl]-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one
PubChem CID: 163005051
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4R,10R,11S,13R,16S,17S,20S)-4,13,17-trihydroxy-16-[(2R)-2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl]-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJMNRLVKSIBXPZ-RREOXYQUSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.901 |
| Compound Name | (1S,2R,4R,10R,11S,13R,16S,17S,20S)-4,13,17-trihydroxy-16-[(2R)-2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl]-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3312456000000017 |
| Inchi | InChI=1S/C28H36O8/c1-14-11-27(33,36-23(31)15(14)2)21-13-35-28(34)12-19-16(17-8-9-26(21,32)25(17,28)4)10-20(29)18-6-5-7-22(30)24(18,19)3/h5-7,16-17,19-21,29,32-34H,8-13H2,1-4H3/t16-,17-,19-,20+,21-,24-,25-,26-,27+,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@](C1)([C@H]2CO[C@@]3(C[C@H]4[C@@H](C[C@H](C5=CC=CC(=O)[C@]45C)O)[C@H]6[C@]3([C@@]2(CC6)O)C)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients