Steenkrotin B
PubChem CID: 25156986
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| Compound Synonyms | Steenkrotin B, (1R,3R,5S,6R,9R,13S,15S,16R)-6,16-Dihydroxy-5-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-7,8-dioxatetracyclo[7.5.2.01,11.06,15]hexadec-10-ene-2,12-dione, (1R,3R,5S,6R,9R,13S,15S,16R)-6,16-dihydroxy-5-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-7,8-dioxatetracyclo(7.5.2.01,11.06,15)hexadec-10-ene-2,12-dione, CHEMBL576743, 1067547-85-6 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,5S,6R,9R,13S,15S,16R)-6,16-dihydroxy-5-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-7,8-dioxatetracyclo[7.5.2.01,11.06,15]hexadec-10-ene-2,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMQKRUBIKDXSCN-NOBMYEPTSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.36 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.659 |
| Compound Name | Steenkrotin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.491809400000001 |
| Inchi | InChI=1S/C20H28O7/c1-9-6-12(17(3,4)24)20(25)14-16(23)18(5,26-27-20)8-11-13(21)10(2)7-19(11,14)15(9)22/h8-10,12,14,16,23-25H,6-7H2,1-5H3/t9-,10+,12+,14-,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@H]3[C@H]([C@@](C=C4[C@@]3(C1=O)C[C@@H](C4=O)C)(OO2)C)O)O)C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients