(1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-one
PubChem CID: 162897392
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AINNPETUGJFTND-CKQJUXFJSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.883 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.223 |
| Compound Name | (1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9047234000000004 |
| Inchi | InChI=1S/C20H24O5/c1-9(2)12-5-6-19-8-23-20(25-24-19)11(4)18(22)14-16(20)15(19)13(12)7-10(3)17(14)21/h7,11-13,15,18,22H,1,5-6,8H2,2-4H3/t11-,12+,13+,15+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C2=C3[C@]14OC[C@@]5([C@H]3[C@@H](C=C(C2=O)C)[C@@H](CC5)C(=C)C)OO4)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients