(1R,2S,6S,9R,10R,11R,14S,15S,18S,20S,23R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID: 131801351
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| Compound Synonyms | Delavinone |
|---|---|
| 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 |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)C=O)C[C@@H]C6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@@H]6[C@@H]%10C)))))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,6S,9R,10R,11R,14S,15S,18S,20S,23R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Inchi Key | MWBJDDYEYGDWCZ-BXMJIADCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | delavinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO |
| Compound Name | (1R,2S,6S,9R,10R,11R,14S,15S,18S,20S,23R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H43NO2/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/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23?,24+,25+,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)CC5[C@H]4CC(=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 |
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FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Reference:ISBN:9788185042138