(1S,3R,12R,14R,16S,17R,19R)-19-hydroxy-4,4,16-trimethyl-14,17-bis(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: 139093225
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,12R,14R,16S,17R,19R)-19-hydroxy-4,4,16-trimethyl-14,17-bis(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 | 6.5 |
| Molecular Formula | C33H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYNMUDDKDVFETN-NPBNBAQUSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.643 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.774 |
| Compound Name | (1S,3R,12R,14R,16S,17R,19R)-19-hydroxy-4,4,16-trimethyl-14,17-bis(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 | 500.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.870009800000002 |
| Inchi | InChI=1S/C33H40O4/c1-19(2)12-13-21-16-31-17-24-28(5,6)23-11-9-8-10-22(23)25(34)32(24)27(36)30(26(31)35,15-14-20(3)4)18-29(21,7)33(31,32)37/h8-12,14,21,24,37H,13,15-18H2,1-7H3/t21-,24-,29+,30-,31-,32-,33-/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@]23C[C@H]4[C@@]5([C@]2([C@]1(C[C@](C3=O)(C5=O)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 Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients