(2S,4S,6R)-2-[(2S,4S,6R)-2-[(2R,3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3-[(2S,4S)-3,5-dihydroxy-4-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5316961
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]CC6)CCCC6CC[C@]C6CCC5CC)CO5)CC[C@H]CO6))C))))))))))C)))))))))C))))))C[C@H][C@H]6O[C@@H]O[C@H]CO))C[C@@H]C6O[C@@H]OCC[C@@H]C6O))O[C@@H]OCC[C@@H]C6O))O))O)))))))O)))))))O[C@@H]O[C@H]CO))C[C@@H]C6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 81.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,4S,6R)-2-[(2S,4S,6R)-2-[(2R,3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3-[(2S,4S)-3,5-dihydroxy-4-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H90O26 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 |
| Inchi Key | KZEYDXDZMDUSMZ-YXGXWJJMSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | dongnoside d |
| Functional Groups | CO, COC(C)(C)OC, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](OC)OC |
| Compound Name | (2S,4S,6R)-2-[(2S,4S,6R)-2-[(2R,3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3-[(2S,4S)-3,5-dihydroxy-4-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 1166.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1166.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1167.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)45(33(17-58)76-50)78-52-47(46(37(63)32(16-57)75-52)79-51-41(67)38(64)36(62)31(15-56)74-51)80-49-43(69)44(29(60)20-71-49)77-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22?,23?,24+,25?,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+,52+,53+,54+,55?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C([C@H](C(CO2)O)O)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 Agave Sisalana (Plant) Rel Props:Reference:ISBN:9788185042145