Jaborosalactone 29
PubChem CID: 44583786
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Jaborosalactone 29, (1S,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro(14-oxapentacyclo(11.6.1.02,11.05,10.017,20)icos-7-ene-15,2'-3H-pyran)-6',9-dione, (1S,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione, CHEMBL524303 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C28H37ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDDHXZCTRDPLMO-NMXMXVLMSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Jaborosalactone 29 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.223 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -4.714810000000002 |
| Inchi | InChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17-,18-,19-,20-,23-,24-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H]1[C@@]2(CC[C@@H]3[C@@]2([C@](C[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=CC5)C)O)Cl)(O[C@]16CC(=C(C(=O)O6)C)C)O)C)O |
| 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