(25R)-Spirost-5-en-3-yl alpha-L-arabinofuranosyl-(1->4)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-(4xi)-D-xylo-hexopyranoside
PubChem CID: 71571451
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| Compound Synonyms | 50773-41-6, DTXSID30856138, (25R)-Spirost-5-en-3-yl alpha-L-arabinofuranosyl-(1->4)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-(4xi)-D-xylo-hexopyranoside |
|---|---|
| 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(CC2CC(CC3CCCC3)CCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]OCOCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H]C6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CC(OC3CCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(3R,4S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-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(OC3OCC(OC4CCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | LRRDDWMXYOSKIC-IYGSDECOSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | polyphyllin a, polyphyllin-a |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | (25R)-Spirost-5-en-3-yl alpha-L-arabinofuranosyl-(1->4)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-(4xi)-D-xylo-hexopyranoside |
| Exact Mass | 854.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 854.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 855.0 |
| 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)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/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]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)OC7[C@@H]([C@H](C([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 |
| 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:https://doi.org/10.15482/usda.adc/1239279