Gardenoin C
PubChem CID: 44627503
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | gardenoin C, methyl 3-((1S,3R,4R,8S,9R,10S,11S,14R,15R)-9-hydroxy-11,15-dimethyl-14-((2R)-1-(4-methylfuran-2-yl)propan-2-yl)-5-methylidene-6-oxo-7-oxapentacyclo(8.7.0.01,3.04,8.011,15)heptadecan-3-yl)propanoate, methyl 3-[(1S,3R,4R,8S,9R,10S,11S,14R,15R)-9-hydroxy-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate, CHEMBL1076828 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 3-[(1S,3R,4R,8S,9R,10S,11S,14R,15R)-9-hydroxy-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJVVMVXJORAJAZ-WIOZPYIDSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -5.073 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.542 |
| Compound Name | Gardenoin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.575360200000002 |
| Inchi | InChI=1S/C31H42O6/c1-17-13-20(36-15-17)14-18(2)21-7-9-29(5)26-24(33)25-23(19(3)27(34)37-25)30(10-8-22(32)35-6)16-31(26,30)12-11-28(21,29)4/h13,15,18,21,23-26,33H,3,7-12,14,16H2,1-2,4-6H3/t18-,21-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 |
| Smiles | CC1=COC(=C1)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H]([C@@H]6[C@H]([C@]4(C5)CCC(=O)OC)C(=C)C(=O)O6)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients