(1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one
PubChem CID: 102067555
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 |
| Np Classifier Class | Steroidal alkaloids, Terpenoid alkaloids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CCC=C6CNC[C@@H]C)CCC6C%10C)))))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H41NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4=C(CN5CCCCC5C4)C3CC2C2CCCCC12 |
| Inchi Key | ICSCULPVAJQROK-LMKSZFHCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ebeinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CN(C)C, CO |
| Compound Name | (1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one |
| Exact Mass | 411.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 411.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16?,17-,19+,20+,21-,23-,24+,25?,27+/m0/s1 |
| Smiles | C[C@H]1CCC2C(C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042145