(1R,4S,10S,11S,13R)-6,11,13-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 5318552
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 | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,10S,11S,13R)-6,11,13-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBQRSXZPXBXNGX-OUWPKSNJSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.234 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.657 |
| Compound Name | (1R,4S,10S,11S,13R)-6,11,13-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1358272000000005 |
| Inchi | InChI=1S/C20H30O4/c1-11-16(23)19-8-5-13-17(2,3)14(22)6-7-18(13,4)15(19)12(21)9-20(11,24)10-19/h12-15,21-22,24H,1,5-10H2,2-4H3/t12-,13+,14?,15-,18?,19+,20-/m0/s1 |
| Smiles | CC1([C@H]2CC[C@@]34C[C@@](C[C@@H]([C@H]3C2(CCC1O)C)O)(C(=C)C4=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients