[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 127051819
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| Compound Synonyms | CHEMBL3815091 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C40H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKWALGOSNFWANW-NQKNNVPYSA-N |
| Fcsp3 | 0.725 |
| Logs | -5.173 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.944 |
| Compound Name | [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 634.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.229089339130436 |
| Inchi | InChI=1S/C40H58O6/c1-25(2)27-14-19-40(24-42)21-20-38(5)28(35(27)40)10-12-32-36(3)17-16-33(37(4,23-41)31(36)15-18-39(32,38)6)46-34(44)13-9-26-8-11-29(43)30(22-26)45-7/h8-9,11,13,22,27-28,31-33,35,41-43H,1,10,12,14-21,23-24H2,2-7H3/b13-9+/t27-,28+,31+,32+,33-,35+,36-,37-,38+,39+,40+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients