[(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID: 23642402
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL398938 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C38H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRMXGIKDWJKAIM-SXCTYVFVSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.184 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.841 |
| Compound Name | [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 678.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.44872948979592 |
| Inchi | InChI=1S/C38H46O11/c1-22-20-28-31(48-34(43)27-16-12-9-13-17-27)23(2)32(41)38(28,49-25(4)40)35(44)37(7,45)19-18-36(5,6)30(46-24(3)39)21-29(22)47-33(42)26-14-10-8-11-15-26/h8-20,23,28-32,35,41,44-45H,21H2,1-7H3/b19-18+,22-20-/t23-,28+,29-,30+,31+,32+,35-,37+,38+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]2/C=C(\[C@@H](C[C@@H](C(/C=C/[C@]([C@H]([C@]2([C@H]1O)OC(=O)C)O)(C)O)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)/C)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Tithymaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pedilanthus Tithymaloides (Plant) Rel Props:Source_db:npass_chem_all