(1R,13R)-6,6-dimethyl-16-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol
PubChem CID: 162948356
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| Topological Polar Surface Area | 47.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-6,6-dimethyl-16-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRMWKZVHYLEERE-CYFREDJKSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.225 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.892 |
| Compound Name | (1R,13R)-6,6-dimethyl-16-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.893876696551725 |
| Inchi | InChI=1S/C25H26O4/c1-14(2)5-6-15-9-18-22(12-20(15)26)27-13-19-17-11-21-16(7-8-25(3,4)29-21)10-23(17)28-24(18)19/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=C5C(=C4)C=CC(O5)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psychotria Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients