(1S,2R,5R,7S,10R,22S)-7-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5,10,22-trimethyl-15-oxahexacyclo[11.8.1.02,11.05,10.014,18.019,22]docos-17-en-16-one
PubChem CID: 5316683
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,5R,7S,10R,22S)-7-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5,10,22-trimethyl-15-oxahexacyclo[11.8.1.02,11.05,10.014,18.019,22]docos-17-en-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJHTWYINJUTHIC-CZMKITQSSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.57 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.748 |
| Compound Name | (1S,2R,5R,7S,10R,22S)-7-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5,10,22-trimethyl-15-oxahexacyclo[11.8.1.02,11.05,10.014,18.019,22]docos-17-en-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7761850000000035 |
| Inchi | InChI=1S/C30H44O7/c1-15-25(33)22(31)13-24(35-15)36-16-5-9-28(3)20-12-21-26-17(11-23(32)37-26)18-7-10-30(34,29(18,21)4)19(20)6-8-27(28,2)14-16/h11,15-16,18-22,24-26,31,33-34H,5-10,12-14H2,1-4H3/t15-,16+,18?,19-,20?,21?,22+,24+,25-,26?,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC5C6C(=CC(=O)O6)C7[C@@]5([C@@]([C@@H]4CC[C@@]3(C2)C)(CC7)O)C)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients