(1R,2R,5S,6R,9R,10S,11S,14S,15R,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracosa-16,18-dien-22-one
PubChem CID: 162980522
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5S,6R,9R,10S,11S,14S,15R,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracosa-16,18-dien-22-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIARKSMMKCXBML-SLMNGXHASA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.958 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.369 |
| Compound Name | (1R,2R,5S,6R,9R,10S,11S,14S,15R,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracosa-16,18-dien-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.415703600000001 |
| Inchi | InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20-,21-,22+,23-,25-,26-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@@]6(C[C@H]([C@@]5(CC[C@]43C)C)OC6=O)C)C)(C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients