CID 6443057
PubChem CID: 6443057
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| Compound Synonyms | Lathyrol, 34420-19-4, (1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-Trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one, AS-76774, DA-54808 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDBITTRHSROXCY-ZVOALYMASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.427 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.774 |
| Compound Name | CID 6443057 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2870272000000007 |
| Inchi | InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16-,17-,20+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients