14beta-Pregn-5-en-20-one, 3beta,8,11alpha,12beta,14-pentahydroxy-
PubChem CID: 12108700
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| Compound Synonyms | .beta.-Marsdenin, 17.beta.-Marsdenin, 3,8,11,12,14-Pentahydroxypregn-5-en-20-one #, LJLXEAWGZFDUAP-IXHWIBSHSA-N, 14.beta.-Pregn-5-en-20-one, 3.beta.,8,11.alpha.,12.beta.,14-pentahydroxy-, Pregn-5-en-20-one, 3,8,11,12,14-pentahydroxy-, (3.beta.,11.alpha.,12.beta.,14.beta.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5C=O)C))))))C)))))O))))C6))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-3,8,11,12,14-pentahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H32O6 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | LJLXEAWGZFDUAP-IXHWIBSHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 17beta-marsdenin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | 14beta-Pregn-5-en-20-one, 3beta,8,11alpha,12beta,14-pentahydroxy- |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O6/c1-11(22)14-6-9-21(27)19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14+,15-,16+,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H]([C@H]([C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)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:9770972795006; ISBN:9788171360536