[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID: 10510038
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CCC1CCC2C1CCC1C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC21)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6OC=O)cccccc6)))))))))O))O))))))C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CCCOC1OCC1CCC2C1CCC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21)C1CCCCC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H70O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCOC1OCC1CCC2C1CCC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3=CCC12)c1ccccc1 |
| Inchi Key | UFVNMTNWYNSHMU-VICMOGGZSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | carumbelloside iv |
| Functional Groups | CC=C(C)C, CO, COC, CO[C@@H](C)OC, cC(=O)OC |
| Compound Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate |
| Exact Mass | 922.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.456 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 923.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H70O18/c1-22(59-44-40(35(53)33(51)31(21-49)63-44)64-41(56)24-9-7-6-8-10-24)27-15-18-47(57)29-12-11-25-19-26(13-16-45(25,3)28(29)14-17-46(27,47)4)61-43-37(55)39(58-5)38(23(2)60-43)65-42-36(54)34(52)32(50)30(20-48)62-42/h6-11,22-23,26-40,42-44,48-55,57H,12-21H2,1-5H3/t22-,23-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45+,46-,47+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC=C3C2)O)[C@@H](C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC(=O)C7=CC=CC=C7)C)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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 Caralluma Umbellata (Plant) Rel Props:Reference:ISBN:9770972795006