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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 102586053

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 355.0
Hydrogen Bond Donor Count 13.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1
Np Classifier Class Spirostane steroids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O
Heavy Atom Count 73.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1870.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 32.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.3
Gsk 4 400 Rule False
Molecular Formula C50H82O23
Scaffold Graph Node Bond Level C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1
Prediction Swissadme 0.0
Inchi Key AULWDENWMBJIIQ-FONHODBMSA-N
Fcsp3 1.0
Logs -2.689
Rotatable Bond Count 11.0
Logd 0.883
Synonyms anemarsaponin-f
Functional Groups CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC
Compound Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1050.52
Formal Charge 0.0
Monoisotopic Mass 1050.52
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1051.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -4.787134600000005
Inchi InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20-,21-,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+/m0/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[C@@H]6[C@@]5(C[C@H]([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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Nring 10.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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