(1S,3R,8R,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID: 44583619
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| Compound Synonyms | CHEMBL495810 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,8R,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJEHHOPRZXJCAP-JCWSCRSNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.549 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.224 |
| Compound Name | (1S,3R,8R,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.225815200000001 |
| Inchi | InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-21,23-24H,1,8-18H2,2-7H3/t20-,21-,23+,24-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all