Gardenoin D
PubChem CID: 16099423
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| Compound Synonyms | secaubryenol, 925932-08-7, Gardenoin D, 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid, Secaubryel, 3-((1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-((2R)-6-methylhept-5-en-2-yl)-13-tetracyclo(7.5.0.01,13.04,8)tetradecanyl)propanoic acid, 3-((1S,4R,5R,8S,9S,12R,13R)-5-((2R,4E)-6-Hydroxy-6-methylhept-4-en-2-yl)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyltetracyclo(7.5.0.0,.0,)tetradecan-13-yl)propanoate, 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,4E)-6-Hydroxy-6-methylhept-4-en-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyltetracyclo[7.5.0.0,.0,]tetradecan-13-yl]propanoate, CHEMBL552273, HY-N1272, AKOS032961652, FS-9162, CS-0016676 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFCYFLMAPFEZKC-RISGNIHZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.858 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.872 |
| Compound Name | Gardenoin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.489308200000001 |
| Inchi | InChI=1S/C30H48O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21,23-25,31H,4,7,9-19H2,1-3,5-6H3,(H,32,33)/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients