(1R,4S,7S,9R)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one
PubChem CID: 132577513
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| Compound Synonyms | CHEMBL4100434 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,7S,9R)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPRUNGZHPSEUQK-WXJMYEGYSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.52 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.742 |
| Compound Name | (1R,4S,7S,9R)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.429028 |
| Inchi | InChI=1S/C20H28O4/c1-11(2)13-9-20-6-5-14-18(3,4)7-12(21)8-19(14,10-24-20)17(20)16(23)15(13)22/h9,11-12,14,21,23H,5-8,10H2,1-4H3/t12-,14-,19+,20+/m0/s1 |
| Smiles | CC(C)C1=C[C@]23CC[C@@H]4[C@@](C2=C(C1=O)O)(C[C@H](CC4(C)C)O)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients