(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one
PubChem CID: 21773684
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C40H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIHNIMGOYVRMKW-PRCBNDTESA-N |
| Fcsp3 | 0.425 |
| Logs | -5.19 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.326 |
| Compound Name | (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 582.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -9.361687800000002 |
| Inchi | InChI=1S/C40H54O3/c1-29(18-13-19-31(3)23-24-36-32(4)22-15-25-38(36,7)8)16-11-12-17-30(2)20-14-21-33(5)37(42)28-40(43)34(6)26-35(41)27-39(40,9)10/h11-25,35-36,41,43H,6,26-28H2,1-5,7-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t35-,36+,40+/m1/s1 |
| Smiles | CC1=CC=CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]2(C(=C)C[C@H](CC2(C)C)O)O)/C)/C)(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