(3S,4E,6S,8Z,11S,16R)-6,16-dihydroxy-4,15,15-trimethyl-2-oxotricyclo[9.3.1.13,14]hexadeca-1(14),4,8-triene-8-carbaldehyde
PubChem CID: 162996218
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4E,6S,8Z,11S,16R)-6,16-dihydroxy-4,15,15-trimethyl-2-oxotricyclo[9.3.1.13,14]hexadeca-1(14),4,8-triene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXUHRYNGIPZCMR-DNLMZOLDSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.534 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.521 |
| Compound Name | (3S,4E,6S,8Z,11S,16R)-6,16-dihydroxy-4,15,15-trimethyl-2-oxotricyclo[9.3.1.13,14]hexadeca-1(14),4,8-triene-8-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5849288000000006 |
| Inchi | InChI=1S/C20H26O4/c1-11-8-14(22)9-12(10-21)4-5-13-6-7-15-17(20(13,2)3)19(24)16(11)18(15)23/h4,8,10,13-14,16,18,22-23H,5-7,9H2,1-3H3/b11-8+,12-4-/t13-,14-,16+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H](C/C(=C/C[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3O)/C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients