(4S)-4-[(1R,3S,5S,8S,9S,10R,11R,13S,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID: 91873479
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| Compound Synonyms | DIHYDROOUABAIN, 1183-35-3, (S)-4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)dihydrofuran-2(3H)-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@H][C@@H]%10[C@H]O)C[C@@][C@]6O)CC[C@@H]5[C@H]COC=O)C5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (4S)-4-[(1R,3S,5S,8S,9S,10R,11R,13S,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O12 |
| Scaffold Graph Node Bond Level | O=C1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | ZTFGOPUOTATSAL-HJERHWCISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dihydroouabain |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | (4S)-4-[(1R,3S,5S,8S,9S,10R,11R,13S,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| Exact Mass | 586.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 586.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@@]5(C[C@H]4O)C)[C@@H]6CC(=O)OC6)O)CO)O)O)O)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 Strophanthus Gratus (Plant) Rel Props:Reference:ISBN:9788185042138