(2S,9R,13S,14R,15S,17S)-11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
PubChem CID: 5320144
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,9R,13S,14R,15S,17S)-11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUBQJRDNLZNZRC-ACVIVMLVSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.243 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.266 |
| Compound Name | (2S,9R,13S,14R,15S,17S)-11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.304782200000001 |
| Inchi | InChI=1S/C21H32O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-18,22-24H,7-8H2,1-5H3/t9?,10-,11?,12+,14-,15?,16+,17?,18?,20-,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(O[C@H]3[C@@]2(C(C([C@H]1O)O)[C@@]4(C(C3)C(C=C(C4=O)OC)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients