(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-[(3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,16-decahydrocyclopenta[a]phenanthrene-11,15-dione
PubChem CID: 102093803
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C3C4CCC(CC5CCCCC5)CC4CCC3C12 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H][C@@H]O)CO[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C[C@][C@H]6C=O)C[C@]5O)C=O)C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(O)C3C4CCC(OC5CCCCO5)CC4CCC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-[(3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,16-decahydrocyclopenta[a]phenanthrene-11,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O9 |
| Scaffold Graph Node Bond Level | O=C1CCC2CC(=O)C3C4CCC(OC5CCCCO5)CC4=CCC3C12 |
| Inchi Key | MBDYRJBBFJLZNT-QAJSNMGSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 14alpha-digipronin, digipronin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, COC(C)OC |
| Compound Name | (3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-[(3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,16-decahydrocyclopenta[a]phenanthrene-11,15-dione |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| 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/C28H40O9/c1-13-22(32)24(35-5)23(33)25(36-13)37-16-8-9-26(3)15(10-16)6-7-17-20(26)18(30)11-27(4)21(17)19(31)12-28(27,34)14(2)29/h6,13,16-17,20-25,32-34H,7-12H2,1-5H3/t13-,16+,17-,20-,21-,22+,23-,24+,25?,26+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@@H]5C(=O)C[C@@]([C@]5(CC4=O)C)(C(=O)C)O)C)O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279