[(1S,3S,4R,5R,6R,8S,11S,12S,15R,16R)-4,5-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methylbutanoate
PubChem CID: 24770662
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| Compound Synonyms | CHEMBL255650 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,4R,5R,6R,8S,11S,12S,15R,16R)-4,5-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C35H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWDGWURPVXINEI-DYQOHTMLSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.262 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.227 |
| Compound Name | [(1S,3S,4R,5R,6R,8S,11S,12S,15R,16R)-4,5-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 542.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.650039000000001 |
| Inchi | InChI=1S/C35H58O4/c1-21(2)11-10-12-23(5)24-15-16-33(9)26-14-13-25-31(6,7)30(39-27(36)19-22(3)4)28(37)29(38)35(25)20-34(26,35)18-17-32(24,33)8/h11,22-26,28-30,37-38H,10,12-20H2,1-9H3/t23-,24-,25+,26+,28-,29+,30+,32-,33+,34+,35-/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]5[C@]3(C4)[C@H]([C@H]([C@@H](C5(C)C)OC(=O)CC(C)C)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients