(7S)-7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
PubChem CID: 5316508
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NASKFPKLPIQGLM-LQTRBNEDSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.594 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.345 |
| Compound Name | (7S)-7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6387962000000007 |
| Inchi | InChI=1S/C21H28O4/c1-18-8-5-13(22)11-12(18)3-4-15-14(18)6-9-20-16-7-10-21(15,20)25-19(16,2)24-17(20)23/h3,13-16,22H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?,20?,21?/m0/s1 |
| Smiles | CC12CC[C@@H](CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients