Osladin
PubChem CID: 441890
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| Compound Synonyms | Osladin, (3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one, C08905, CHEBI:7800, Q418300 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCCC(CC5CCCCC5)C4)C3CCC2C2CCC(CC3CCCCC3CC3CCCCC3)CC12 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@@H]CCC[C@H][C@H]O6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H74O17 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12 |
| Inchi Key | QZOALWMSYRBZSA-XSAMIUIESA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | osladin |
| Functional Groups | CC(C)=O, CO, CO[C@@H](C)OC, CO[C@@H](C)O[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Osladin |
| Exact Mass | 886.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 887.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1 |
| Smiles | C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
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