[(1S,3R,4R,5R,6S,10S,12S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-yl] acetate
PubChem CID: 16091660
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL449193 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,3R,4R,5R,6S,10S,12S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C37H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OICQARGRQPYOBP-CTECLONPSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.763 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.944 |
| Compound Name | [(1S,3R,4R,5R,6S,10S,12S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3149460000000035 |
| Inchi | InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1 |
| Smiles | C[C@@H]1C=C(O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C(=O)C(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients