[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
PubChem CID: 162954997
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C37H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUYJMVZTZLITRR-KGZCPYAUSA-N |
| Fcsp3 | 0.7567567567567568 |
| Logs | -7.065 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.295 |
| Compound Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 530.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.349335553846156 |
| Inchi | InChI=1S/C37H54O2/c1-25(2)12-11-13-26(3)28-18-20-35(7)30-17-16-29-33(4,5)31(39-32(38)27-14-9-8-10-15-27)19-21-36(29)24-37(30,36)23-22-34(28,35)6/h8-10,12,14-15,26,28-31H,11,13,16-24H2,1-7H3/t26-,28+,29+,30+,31-,34+,35-,36+,37-/m0/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)CC[C@@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients