(1R,13R)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol
PubChem CID: 163041972
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAVHXRDWDOYXSV-JTSKRJEESA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.569 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.281 |
| Compound Name | (1R,13R)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.426090676923078 |
| Inchi | InChI=1S/C22H20O4/c1-12(2)3-4-15-18(23)6-5-14-17-11-25-20-10-19-13(7-8-24-19)9-16(20)22(17)26-21(14)15/h3,5-10,17,22-23H,4,11H2,1-2H3/t17-,22-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=C5C=COC5=C4)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients