(1S,4S,5R,8R,10S,13R,14R,17S,18R,23S)-10,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one
PubChem CID: 162845882
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 | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,23S)-10,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRSOAEKMGBDUQF-KGJJDTDOSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.929 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.453 |
| Compound Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,23S)-10,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.475202000000001 |
| Inchi | InChI=1S/C30H48O4/c1-24(2)14-15-29-20(16-24)30(34-23(29)33)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)17-22(29)32/h18-21,23,31,33H,8-17H2,1-7H3/t18-,19+,20+,21-,23-,26-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@H]4CC(CC6)(C)C)[C@H](O5)O)C)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepisorus Thunbergianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients