Pseudosarsasapogenin
PubChem CID: 56928101
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| Compound Synonyms | Pseudosarsasapogenin, C19649, (25S)-5beta-Furost-20(22)-ene-3beta,26-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 |
| Np Classifier Class | Furostane steroids, Spirostane steroids |
| Deep Smiles | OC[C@H]CCC=CC)[C@H][C@@H]O5)C[C@@H][C@]5C)CC[C@H]C6CC[C@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 |
| Classyfire Subclass | Furostanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4S,8S,9S,12S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O3 |
| Scaffold Graph Node Bond Level | C1=CC2C(CC3C2CCC2C4CCCCC4CCC23)O1 |
| Inchi Key | IQDKIMJGXXRZGR-WZEVQZNYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pseudosarsasapogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)OCC1, CO |
| Compound Name | Pseudosarsasapogenin |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| 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/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19-,20?,21-,22-,24-,25-,26-,27-/m0/s1 |
| Smiles | CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4C([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)CC[C@H](C)CO |
| 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 Smilax Aspera (Plant) Rel Props:Reference:ISBN:9788185042053