(3R,4R,5R,6S)-2-[(2R,3R,4R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102004426
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| Compound Synonyms | 76296-72-5, AKOS037514790, (3R,4R,5R,6S)-2-{[(2R,3R,4R,6R)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-eneoxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol |
|---|---|
| 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(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CCC2CC2CCCC2)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[C@H][C@@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OCC2OC2CCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3R,4R,5R,6S)-2-[(2R,3R,4R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]oxyoxan-4-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(OC4CCCCO4)C(OC4CCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | AWKXNOOUWFJCMU-QXPPBLGMSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | polyphyllin d |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC, C[C@H](OC)OC |
| Compound Name | (3R,4R,5R,6S)-2-[(2R,3R,4R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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]oxyoxan-4-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 |
| 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(59-39-35(51)33(49)31(47)21(3)54-39)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(CC[C@@H](C6)O[C@H]7C([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)OC9[C@@H]([C@@H]([C@H]([C@@H](O9)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/10.2174/0929867033456729