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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 10843471

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 307.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1
Np Classifier Class Furostane 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]CO5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 64.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1580.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.2
Gsk 4 400 Rule False
Molecular Formula C45H76O19
Scaffold Graph Node Bond Level C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1
Prediction Swissadme 0.0
Inchi Key WROHFEWGWYQNPP-UWFONYLGSA-N
Fcsp3 1.0
Logs -3.058
Rotatable Bond Count 12.0
Logd 2.086
Synonyms trigoneoside xa
Functional Groups CC(C)(O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 920.498
Formal Charge 0.0
Monoisotopic Mass 920.498
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 921.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -4.909920800000005
Inchi InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19-,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?/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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