(1R,2S,6R,7S,8S,11R,12R)-2,6,8,12-tetrahydroxy-4-[(2S)-1-hydroxypropan-2-yl]-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-one
PubChem CID: 118712039
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| Compound Synonyms | CHEMBL3327054 |
|---|---|
| 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,2S,6R,7S,8S,11R,12R)-2,6,8,12-tetrahydroxy-4-[(2S)-1-hydroxypropan-2-yl]-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C20H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDHFIBCOFDELDZ-RPHJEQJISA-N |
| Fcsp3 | 0.85 |
| Logs | -3.453 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.449 |
| Compound Name | (1R,2S,6R,7S,8S,11R,12R)-2,6,8,12-tetrahydroxy-4-[(2S)-1-hydroxypropan-2-yl]-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-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(9-21)13-7-18(24)16(4)8-14(22)27-15(20(18,26)12(13)3)19(25)11(2)5-6-17(16,19)23/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11-,15-,16+,17+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@]1([C@@H]3[C@]4(C(=C(C[C@]4([C@]2(CC(=O)O3)C)O)[C@H](C)CO)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients