[(1S,2S,4aR,4bS,8S,8aS,9S,10aR)-2,9-diacetyloxy-7-ethenyl-8-hydroxy-1,4a,8-trimethyl-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 10813923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4aR,4bS,8S,8aS,9S,10aR)-2,9-diacetyloxy-7-ethenyl-8-hydroxy-1,4a,8-trimethyl-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGFRXWGRPVRKAX-WUZRRLPESA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.763 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.127 |
| Compound Name | [(1S,2S,4aR,4bS,8S,8aS,9S,10aR)-2,9-diacetyloxy-7-ethenyl-8-hydroxy-1,4a,8-trimethyl-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.246414600000001 |
| Inchi | InChI=1S/C26H38O7/c1-8-18-9-10-19-23(26(18,7)30)20(32-16(3)28)13-21-24(19,5)12-11-22(33-17(4)29)25(21,6)14-31-15(2)27/h8-9,19-23,30H,1,10-14H2,2-7H3/t19-,20-,21+,22-,23-,24+,25+,26+/m0/s1 |
| Smiles | CC(=O)OC[C@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@H]3[C@@H]2CC=C([C@@]3(C)O)C=C)OC(=O)C)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients