alpha,gamma-Onoceradienediol
PubChem CID: 44567151
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| Compound Synonyms | alpha,gamma-onoceradienediol, CHEBI:67485, CHEMBL465839, Q27135954, (2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Is Pains | False |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJBIXHWCFRRBCN-IHIDZKKCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | alpha,gamma-Onoceradienediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.929213600000001 |
| Inchi | InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-26,31-32H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(CC[C@@H](C2(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients