(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 21550545
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@H][C@H]5O))O))CO)))))))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H70O16 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CC(OC4CCCO4)C(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | LWNOIQJAJMHMSM-HBAQUXISSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | pariphyllin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 854.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 854.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 855.0 |
| Gi Absorption | False |
| 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/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-40-34(50)32(48)28(16-45)56-40)37(29(17-46)57-41)58-39-35(51)33(49)31(47)21(3)54-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19?,20?,21-,23+,24?,25?,26?,27?,28+,29-,30?,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42?,43?,44?/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@@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O[C@H]4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C9(O8)CCC(CO9)C)C)C)C)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 Paris Polyphylla (Plant) Rel Props:Reference:ISBN:9788185042084