3-[(3R,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 101594608
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O))))))))))))C |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | 3-[(3R,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H80O17 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 |
| Inchi Key | MQKNLRFUHOJEGN-HZPKJJFLSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | 3-epi-uzarigenin-3-o-β-d-cymaropyranosyl-(1→4)-o-β-d-thevetopyranosyl-(1→4)-o-β-d-cynaropyranosyl-(1→4)-o-β-d-digitoxopyranoside (oxyline), oxyline |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | 3-[(3R,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Exact Mass | 952.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 953.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H80O17/c1-24-41(53)35(56-7)21-39(60-24)66-45-27(4)63-47(42(54)46(45)58-9)67-44-26(3)62-40(22-36(44)57-8)65-43-25(2)61-38(20-34(43)51)64-30-12-15-48(5)29(19-30)10-11-33-32(48)13-16-49(6)31(14-17-50(33,49)55)28-18-37(52)59-23-28/h18,24-27,29-36,38-47,51,53-55H,10-17,19-23H2,1-9H3/t24-,25-,26-,27-,29+,30-,31-,32+,33-,34+,35+,36+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@@H]5CC[C@]6([C@H](C5)CC[C@@H]7[C@@H]6CC[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)C)C)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 Oxystelma Esculentum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Oxystelma Secamone (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Sarcostemma Secamone (Plant) Rel Props:Reference:ISBN:9788185042145