Pholidotin
PubChem CID: 13970951
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | pholidotin, [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate, ((1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-((2R)-6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl) (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.6 |
| Molecular Formula | C40H58O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWCFXEYHLYCCTG-AUFFUNJQSA-N |
| Fcsp3 | 0.725 |
| Logs | -6.982 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.468 |
| Compound Name | Pholidotin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 586.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.932342013953493 |
| Inchi | InChI=1S/C40H58O3/c1-26(2)27(3)9-10-28(4)31-19-21-38(8)33-17-16-32-36(5,6)34(43-35(42)18-13-29-11-14-30(41)15-12-29)20-22-39(32)25-40(33,39)24-23-37(31,38)7/h11-15,18,26,28,31-34,41H,3,9-10,16-17,19-25H2,1-2,4-8H3/b18-13-/t28-,31-,32+,33+,34+,37-,38+,39-,40+/m1/s1 |
| Smiles | C[C@H](CCC(=C)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 Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients