(1S)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID: 102514741
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C40H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBPHJBAIARWVSC-HZNSELMYSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.286 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.49 |
| Compound Name | (1S)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.643393200000002 |
| Inchi | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16-,31-19-,32-20-/t35?,36-,37-/m0/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=C(\C)/C=C/[C@H]2C(=CC(CC2(C)C)O)C)\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 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 Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (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 Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Zostera Marina (Plant) Rel Props:Source_db:cmaup_ingredients