(1S,2S,3S,6S,8S,11S,13R,14R,17R,18S,19S)-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosane-6,17,19-triol
PubChem CID: 101377895
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CC4CC(CC5C4CCC51)C23 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6[C@@H]O[C@@]O6)C)[C@H][C@@][C@@H]6O))[C@]8O)CC5)))C)))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13OC4OC(CC5C4CCC51)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,3S,6S,8S,11S,13R,14R,17R,18S,19S)-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosane-6,17,19-triol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H32O5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13OC4OC(CC5C4CCC51)C23 |
| Inchi Key | VGMNNBZQBSKEPP-ZQEUBWAKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tenacigenin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, C[C@](C)(OC)OC |
| Compound Name | (1S,2S,3S,6S,8S,11S,13R,14R,17R,18S,19S)-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosane-6,17,19-triol |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O5/c1-17-7-5-12(22)10-11(17)4-8-20-15(17)14-16(23)18(2)13(6-9-21(18,20)24)19(3,25-14)26-20/h11-16,22-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@@H]1CC[C@]34[C@@H]2[C@H]5[C@H]([C@]6([C@@]3(CC[C@H]6[C@](O5)(O4)C)O)C)O)O |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Reference:ISBN:9788171360536