(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102594501
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| Compound Synonyms | 76296-73-6, HY-N2386, CS-0022589, (3,25R)-Spirost-5-en-3-yl O-6-deoxy--L-mannopyranosyl-(13)-O-[O-6-deoxy--L-mannopyranosyl-(12)-6-deoxy--L-mannopyranosyl-(14)]--D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[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][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O))O)))))))O |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OCC2OC2OCCCC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H82O20 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CC(OC4CCCCO4)C(OC4OCCCC4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | SPDRGXNPOLRBGD-XJADHDRTSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | polyphyllin e, polyphyllin-e |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 1014.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1014.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1015.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,26+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50+,51-/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(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)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