(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID: 162955442
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C40H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMOLUFWHADIFGS-JSZVBBEDSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.685 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.578 |
| Compound Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-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 | -10.0654932 |
| Inchi | InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23-,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1 |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)\C)\C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients