(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(2-hydroxy-1-methylsulfonylpropan-2-yl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
PubChem CID: 6325326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(2-hydroxy-1-methylsulfonylpropan-2-yl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H24O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVQGMZMZZORTNF-QTJRKGBASA-N |
| Fcsp3 | 0.8 |
| Logs | -4.31 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.143 |
| Compound Name | (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(2-hydroxy-1-methylsulfonylpropan-2-yl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.114 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.686214000000001 |
| Inchi | InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18?,19+,20-/m0/s1 |
| Smiles | C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6C(C)(CS(=O)(=O)C)O)O5)OC4=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients