5alpha-Spirostan-9-ol, 3beta-amino-, (25R)-
PubChem CID: 586927
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| Compound Synonyms | Paniculidine, 25-Isopaniculidine, 3-Aminospirostan-9-ol #, 5.alpha.-Spirostan-9-ol, 3.beta.-amino-, (25R)-, TYTOQBWFLJGSRP-UHFFFAOYSA-N, Spirostan-9-ol, 3-amino-, (3.beta.,5.alpha.,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10))O))C)CCCC6)N))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-amino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H45NO3 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Inchi Key | TYTOQBWFLJGSRP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | paniculidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN, CO, COC(C)(C)OC |
| Compound Name | 5alpha-Spirostan-9-ol, 3beta-amino-, (25R)- |
| Exact Mass | 431.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 431.7 |
| 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/C27H45NO3/c1-16-7-10-27(30-15-16)17(2)23-22(31-27)14-21-20-6-5-18-13-19(28)8-9-25(18,4)26(20,29)12-11-24(21,23)3/h16-23,29H,5-15,28H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5(C4CCC6C5(CCC(C6)N)C)O)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150