(1S,2S,4R,5R,10S,11S,13S,16R,17R,20S)-5-chloro-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-4,13,17-trihydroxy-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
PubChem CID: 162970133
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4R,5R,10S,11S,13S,16R,17R,20S)-5-chloro-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-4,13,17-trihydroxy-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H37ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLSQHTYIOIWXHF-ULOYMMBOSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.263 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.454 |
| Compound Name | (1S,2S,4R,5R,10S,11S,13S,16R,17R,20S)-5-chloro-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-4,13,17-trihydroxy-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.223 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 521.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.359010000000002 |
| Inchi | InChI=1S/C28H37ClO7/c1-14-10-20(36-23(32)15(14)2)19-13-35-28(34)12-18-16(17-7-9-27(19,33)25(17,28)4)11-22(31)26(29)8-5-6-21(30)24(18,26)3/h5-6,16-20,22,31,33-34H,7-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@H]2CO[C@]3(C[C@H]4[C@@H](C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)Cl)O)[C@H]6[C@]3([C@]2(CC6)O)C)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