(1S,2R,5S,10S,11S,14R,15R,20R,21S)-5-(hydroxymethyl)-2,8,8,11,14,20,21-heptamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
PubChem CID: 162987072
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5S,10S,11S,14R,15R,20R,21S)-5-(hydroxymethyl)-2,8,8,11,14,20,21-heptamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWYZTOBVTZACSG-UMFIGWNZSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -6.333 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.807 |
| Compound Name | (1S,2R,5S,10S,11S,14R,15R,20R,21S)-5-(hydroxymethyl)-2,8,8,11,14,20,21-heptamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.677007400000002 |
| Inchi | InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3/t20-,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@]2(CC[C@H]3[C@]([C@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients