(1R,2S,8R,12R,13S,15R,17R,18S)-17-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione
PubChem CID: 155522545
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| Compound Synonyms | CHEMBL4453523 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,8R,12R,13S,15R,17R,18S)-17-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANPCSHNWRCZJMQ-WDFPLFNYSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.634 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.025 |
| Compound Name | (1R,2S,8R,12R,13S,15R,17R,18S)-17-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.545378200000002 |
| Inchi | InChI=1S/C27H34O8/c1-23(2)17-13-20(29)35-26(5)16(24(17,3)9-8-19(28)34-23)7-10-25(4)15(12-18-27(25,26)33-18)14-11-21(31-6)32-22(14)30/h8-9,11,15-18,21H,7,10,12-13H2,1-6H3/t15-,16+,17-,18+,21-,24+,25-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)O[C@]3([C@@]15[C@H](O5)C[C@H]2C6=C[C@H](OC6=O)OC)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients