(1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one
PubChem CID: 118712041
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| Compound Synonyms | CHEMBL3327056 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C20H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEMMFYQBUDJVPE-QDJFGCNTSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.639 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.085 |
| Compound Name | (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0901086000000006 |
| Inchi | InChI=1S/C20H30O7/c1-10-5-6-17(23)16(4)8-14(22)27-15(10)20(17,26)19(25)12(3)13(11(2)9-21)7-18(16,19)24/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11+,15+,16-,17-,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@H]1[C@@]2([C@@]4([C@]3(CC(=C4C)[C@H](C)CO)O)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients