(1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione
PubChem CID: 122178954
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581575 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C38H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRWGISBSKMFIAA-AWZDDDOZSA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -4.683 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.498 |
| Compound Name | (1R,3S,12S,14S,15S,16S,17S,19R)-19-hydroxy-4,4,16-trimethyl-14,15,17-tris(3-methylbut-2-enyl)hexacyclo[10.6.1.11,14.03,12.05,10.016,19]icosa-5,7,9-triene-11,13,20-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.317861885714285 |
| Inchi | InChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@@]23C[C@@H]4[C@]5([C@]2([C@@]1([C@@H]([C@@](C3=O)(C5=O)CC=C(C)C)CC=C(C)C)C)O)C(=O)C6=CC=CC=C6C4(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients