(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethyl-2-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal
PubChem CID: 21773679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethyl-2-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C40H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXJMSBSQWHKYLZ-CKTNFUTISA-N |
| Fcsp3 | 0.425 |
| Logs | -5.291 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.967 |
| Compound Name | (2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethyl-2-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 566.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -9.530394000000003 |
| Inchi | InChI=1S/C40H54O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,29,36-37,42H,23,25,27-28H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/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=C(/CC[C@H]2C(=CC=CC2(C)C)C)\C=O)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients