(1S,2S,4R,6S,11R,12S,14S,16S,17R,18R,21S)-16-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-14,18-dihydroxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one
PubChem CID: 162916596
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4R,6S,11R,12S,14S,16S,17R,18R,21S)-16-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-14,18-dihydroxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFPJMEIBOYFMKC-YMJRXVPISA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.612 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.761 |
| Compound Name | (1S,2S,4R,6S,11R,12S,14S,16S,17R,18R,21S)-16-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-14,18-dihydroxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0258518000000025 |
| Inchi | InChI=1S/C28H36O7/c1-13-14(2)23(30)33-21(13)22-15(3)26(31)10-8-17-16-11-20-27(34-20)9-6-7-19(29)24(27,4)18(16)12-28(32,35-22)25(17,26)5/h6-7,15-18,20-22,31-32H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,22+,24+,25+,26-,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@]2(C[C@H]3[C@@H](C[C@@H]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)[C@H]6[C@]2([C@]1(CC6)O)C)O)[C@@H]7C(=C(C(=O)O7)C)C |
| Nring | 7.0 |
| 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