[(1S,3R,6R,8S,11R,12S,15R,16R)-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] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163186344
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6R,8S,11R,12S,15R,16R)-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] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Molecular Formula | C39H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSGZHCCUCNRPFU-VRGYKRRDSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -6.649 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.449 |
| Compound Name | [(1S,3R,6R,8S,11R,12S,15R,16R)-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] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 572.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.579933085714288 |
| Inchi | InChI=1S/C39H56O3/c1-26(2)9-8-10-27(3)30-19-21-37(7)32-17-16-31-35(4,5)33(42-34(41)18-13-28-11-14-29(40)15-12-28)20-22-38(31)25-39(32,38)24-23-36(30,37)6/h9,11-15,18,27,30-33,40H,8,10,16-17,19-25H2,1-7H3/b18-13+/t27-,30-,31-,32-,33-,36-,37+,38-,39+/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)CC[C@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Vittata (Plant) Rel Props:Source_db:cmaup_ingredients