(1-Ethyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate
PubChem CID: 5316278
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-ethyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.2 |
| Molecular Formula | C35H60O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGMFXIOVWIVEBC-UHFFFAOYSA-N |
| Fcsp3 | 0.9714285714285714 |
| Logs | -7.372 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.453 |
| Compound Name | (1-Ethyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.459 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.459 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 512.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.224850600000002 |
| Inchi | InChI=1S/C35H60O2/c1-9-11-12-13-29(36)37-28-18-20-33(6)26(31(28,3)4)17-21-35(8)27(33)15-14-25-30-24(10-2)16-19-32(30,5)22-23-34(25,35)7/h24-28,30H,9-23H2,1-8H3 |
| Smiles | CCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)CC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients