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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-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]icos-17-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 10724418

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 287.0
Hydrogen Bond Donor Count 11.0
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]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)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 63.0
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 1610.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-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]icos-17-en-16-yl]oxy]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 0.4
Gsk 4 400 Rule False
Molecular Formula C45H74O18
Scaffold Graph Node Bond Level C1=C2CCC3C(CCC4C5CC(CCCCOC6CCCCO6)OC5CC43)C2CCC1OC1OCCCC1OC1CCCCO1
Prediction Swissadme 0.0
Inchi Key LWXZBNGSFONONO-WYOQVTGSSA-N
Fcsp3 0.9555555555555556
Logs -3.393
Rotatable Bond Count 12.0
Logd 1.921
Synonyms trigoneoside xiia
Functional Groups CC(C)(O)OC, CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-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]icos-17-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 902.488
Formal Charge 0.0
Monoisotopic Mass 902.488
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 903.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -4.924227800000005
Inchi InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3/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-,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]3CCC5=C[C@H](CC[C@]45C)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)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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