(1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
PubChem CID: 51040055
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| Compound Synonyms | CHEBI:69950, (1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene, (1aS,4E,6aR,9S,9aS,11aS)-9-isopropenyl-4,6a,11a-trimethyl-2,3,6,6a,8,9,9a, 10,11,11a-decahydrocyclopenta[5,6]cycloundeca[1,2-b]oxiren-7(1aH)-one, (1aS,4E,6aR,9S,9aS,11aS)-9-isopropenyl-4,6a,11a-trimethyl-2,3,6,6a,8,9,9a, 10,11,11a-decahydrocyclopenta(5,6)cycloundeca(1,2-b)oxiren-7(1aH)-one, (1S,4S,6S,9E,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo(10.3.0.04,6)pentadec-9-en-13-one, (1S,4S,6S,9E,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-one, CHEMBL1689080, Q27138294 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,6S,9E,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGCBFCPMURPDPJ-DKMZEYLLSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.724 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.0 |
| Compound Name | (1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1314396 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8+/t15-,16+,18+,19-,20+/m1/s1 |
| Smiles | C/C/1=C\C[C@@]2([C@@H](CC[C@]3([C@@H](O3)CC1)C)[C@H](CC2=O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients