(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]hexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID: 29921731
Connections displayed (default: 10).
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| Compound Synonyms | AC-825, AKOS015961679 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]hexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C34H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTAFGCWFKPSPGC-XLVNMLQSSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.897 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.075 |
| Compound Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]hexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -7.158888000000002 |
| Inchi | InChI=1S/C34H46O2/c1-27-23-29(35)25-33(3,4)31(27)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-32-28(2)24-30(36)26-34(32,5)6/h7-22,29-30,35-36H,23-26H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t29-,30-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=C(C[C@H](CC2(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lilium Hansonii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients