(1S,4S,5R,8R,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-dione
PubChem CID: 12114128
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5R,8R,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFGMPZUAVBUIDP-FMBAYFKISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.372 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.628 |
| Compound Name | (1S,4S,5R,8R,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.489509000000002 |
| Inchi | InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@H]4CC(CC6)(C)C)CO5)C)C)(C)C |
| 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