(2S,9R,11S,13S,17S)-11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione
PubChem CID: 6711452
Connections displayed (default: 10).
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| Compound Synonyms | NSC627442, NSC-627442, NCI60_008736 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,9R,11S,13S,17S)-11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXEXAUWPQPJYJZ-CRPYTBJPSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.044 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.738 |
| Compound Name | (2S,9R,11S,13S,17S)-11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.380483000000001 |
| Inchi | InChI=1S/C21H30O6/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/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3/t9?,10?,11?,12-,14+,15-,17?,18?,20+,21-/m0/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(C(=O)C([C@@H]4C[C@H](O3)O)C)O)C)C)OC |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients