(E,6S)-6-[(1S,3R,7S,8R,11S,12S,15R,16R)-7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-3-en-2-one
PubChem CID: 162908349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E,6S)-6-[(1S,3R,7S,8R,11S,12S,15R,16R)-7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C28H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSBXVADAAHBKOP-JXMMDAESSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -5.121 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.232 |
| Compound Name | (E,6S)-6-[(1S,3R,7S,8R,11S,12S,15R,16R)-7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.588579600000002 |
| Inchi | InChI=1S/C28H44O2/c1-19(8-6-9-20(2)29)21-12-15-25(4)22-10-11-23-26(5,30)13-7-14-27(23)18-28(22,27)17-16-24(21,25)3/h6,9,19,21-23,30H,7-8,10-18H2,1-5H3/b9-6+/t19-,21+,22-,23-,24+,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC[C@]5(C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients