(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-4,9,13-triol
PubChem CID: 101967106
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@@]C)CCC=C)[C@@H]5[C@H]C9)O))))))))C))C)))))C)C))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-4,9,13-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Inchi Key | QLYYJDGQTGKQSV-WTJCQLNZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | spergulatriol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-4,9,13-triol |
| Exact Mass | 430.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Gi Absorption | True |
| 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/C28H46O3/c1-16-8-11-26(5)22(16)18(30)15-28(7)23(26)17(29)14-20-25(4)12-10-21(31)24(2,3)19(25)9-13-27(20,28)6/h17-23,29-31H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22-,23-,25+,26+,27-,28-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCC5=C)C)O)C)O)C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glinus Oppositifolius (Plant) Rel Props:Reference:ISBN:9788172363130