[(1R,3S,4S,5S,6Z,8R,10R,12R,13R,14S,15S)-4,15-dibenzoyloxy-3,7,11,11,14-pentamethyl-16-oxatetracyclo[11.2.1.01,5.010,12]hexadec-6-en-8-yl] benzoate
PubChem CID: 90477787
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(CC(C)C3CCCCC3)CCC23CC(CC3CC(C)C2CCCCC2)C2CC2C1)C1CCCCC1 |
| Np Classifier Class | Lathyrane diterpenoids |
| Deep Smiles | C/C=C/[C@H][C@@H]OC=O)cccccc6))))))))[C@H]C[C@@]5O[C@H][C@@H][C@@H]C[C@H]%13OC=O)cccccc6))))))))))C3C)C))))[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CCC2C(OC(O)C3CCCCC3)CCC23OC(CC3OC(O)C2CCCCC2)C2CC2C1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4S,5S,6Z,8R,10R,12R,13R,14S,15S)-4,15-dibenzoyloxy-3,7,11,11,14-pentamethyl-16-oxatetracyclo[11.2.1.01,5.010,12]hexadec-6-en-8-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H44O7 |
| Scaffold Graph Node Bond Level | O=C(OC1C=CC2C(OC(=O)c3ccccc3)CCC23OC(CC3OC(=O)c2ccccc2)C2CC2C1)c1ccccc1 |
| Inchi Key | RQJBWZAKLTVWPW-OLZBTKDCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | euphohelionone |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C/C, COC, cC(=O)OC |
| Compound Name | [(1R,3S,4S,5S,6Z,8R,10R,12R,13R,14S,15S)-4,15-dibenzoyloxy-3,7,11,11,14-pentamethyl-16-oxatetracyclo[11.2.1.01,5.010,12]hexadec-6-en-8-yl] benzoate |
| Exact Mass | 648.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 648.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H44O7/c1-24-21-31-34(46-38(43)28-17-11-7-12-18-28)25(2)23-41(31)36(47-39(44)29-19-13-8-14-20-29)26(3)35(48-41)33-30(40(33,4)5)22-32(24)45-37(42)27-15-9-6-10-16-27/h6-21,25-26,30-36H,22-23H2,1-5H3/b24-21-/t25-,26-,30+,31-,32+,33-,34-,35-,36-,41+/m0/s1 |
| Smiles | C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)/C=C(\[C@@H](C[C@@H]5[C@H](C5(C)C)[C@@H](O2)[C@@H]([C@@H]3OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:ISBN:9788185042145