[(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-phenylacetyl)oxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
PubChem CID: 73356430
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| Compound Synonyms | CHEMBL2375789 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-phenylacetyl)oxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C33H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQWKSYBTCMDQAG-WJGWMERZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.023 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.485 |
| Compound Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-phenylacetyl)oxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 548.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.256591200000002 |
| Inchi | InChI=1S/C33H40O7/c1-7-18(2)30(37)39-29-20(4)32(38)24-13-19(3)27(36)23(24)14-22(17-34)15-25(32)28-31(5,6)33(28,29)40-26(35)16-21-11-9-8-10-12-21/h7-13,15,20,23-25,28-29,34,38H,14,16-17H2,1-6H3/b18-7+/t20-,23-,24-,25+,28-,29-,32+,33-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)CC5=CC=CC=C5)CO)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients