Tenacissoside L
PubChem CID: 11657939
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| Compound Synonyms | Tenacissoside L, (3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol, (3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-((2R,4S,5R,6R)-5-((2S,4S,5R,6R)-5-((2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-17-((1S)-1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthrene-8,12,14,17-tetrol, 906081-42-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@]5O)[C@@H]O)C))))))C)))))O)))))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O))))))))))))C |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O16 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTSQICOYYNAVPJ-XDGSDNFLSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 10.0 |
| Synonyms | tenacissoside l |
| Functional Groups | CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | Tenacissoside L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 833.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.590436400000002 |
| Inchi | InChI=1S/C42H72O16/c1-20-32(45)36(52-9)33(46)37(55-20)58-35-22(3)54-31(18-27(35)51-8)57-34-21(2)53-30(17-26(34)50-7)56-25-11-12-38(5)24(16-25)10-13-41(48)28(38)19-29(44)39(6)40(47,23(4)43)14-15-42(39,41)49/h20-37,43-49H,10-19H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)O)O)O)C)O)O)C)C)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 Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all