(3S,4E,6R,7S,11R,16R)-6,7,16-trihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
PubChem CID: 162973914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4E,6R,7S,11R,16R)-6,7,16-trihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMYOLHGQHZBFAQ-NKFDCMGOSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.739 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.668 |
| Compound Name | (3S,4E,6R,7S,11R,16R)-6,7,16-trihydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5752280000000005 |
| Inchi | InChI=1S/C20H28O4/c1-10-5-6-12-7-8-13-16(20(12,3)4)19(24)15(18(13)23)11(2)9-14(21)17(10)22/h9,12,14-15,17-18,21-23H,1,5-8H2,2-4H3/b11-9+/t12-,14-,15+,17+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H](C(=C)CC[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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