(1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadeca-1(17),11-dien-5-ol
PubChem CID: 101389368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadeca-1(17),11-dien-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKYYLANUJNZBFK-CDFWENNQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.789 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.703 |
| Compound Name | (1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadeca-1(17),11-dien-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.8994516 |
| Inchi | InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23-,24-,25+,26+,27-,29+/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients