(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
PubChem CID: 162912779
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18Z)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C40H54O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFQAIKNKCQDPPB-JDRZIIBMSA-N |
| Fcsp3 | 0.425 |
| Logs | -5.812 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.931 |
| Compound Name | (2E,4E,6E,8E,10E,12E,14E,16E,18Z)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.417 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 550.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -10.713100200000003 |
| Inchi | InChI=1S/C40H54O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-15,17-27H,16,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24-,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1 |
| Smiles | CC1=C(C(CC=C1)(C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]2(CCCC2(C)C)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