(1R,2S,4S,6R,7S,8R,9S,13R,17S)-4,8-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
PubChem CID: 162933730
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4S,6R,7S,8R,9S,13R,17S)-4,8-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPDQLWRTTFHHJN-KHQHHMTESA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.211 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.166 |
| Compound Name | (1R,2S,4S,6R,7S,8R,9S,13R,17S)-4,8-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.610377600000001 |
| Inchi | InChI=1S/C21H28O7/c1-8-6-11(22)18(26)21(4)13(8)14(24)19-20(3)10(7-12(23)28-19)9(2)16(27-5)15(25)17(20)21/h8,10-11,13-14,17,19,22,24H,6-7H2,1-5H3/t8-,10+,11+,13-,14-,17-,19-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1[C@H]([C@@H]3[C@@]4([C@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oricia Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients