(10S,17R)-2,4,10,14,17-pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione
PubChem CID: 162975393
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,17R)-2,4,10,14,17-pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKCBDYXNYLOVEE-KPWVOAKYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.865 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.043 |
| Compound Name | (10S,17R)-2,4,10,14,17-pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.920656696551724 |
| Inchi | InChI=1S/C22H18O7/c1-7-4-8(23)14-17-13(7)11(26)6-12-21(2,3)20(28)16-10(25)5-9(24)15(19(14)27)18(16)22(12,17)29/h4-6,11,23-26,29H,1-3H3/t11-,22+/m0/s1 |
| Smiles | CC1=CC(=C2C3=C1[C@H](C=C4[C@@]3(C5=C(C2=O)C(=CC(=C5C(=O)C4(C)C)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients