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Dongnoside A

PubChem CID: 44149635

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Compound Synonyms Dongnoside A, 149664-94-8, Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside, beta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 484.0
Hydrogen Bond Donor Count 18.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2CC2C(CC3CCCCC3)C(CC3CCCCC3)CCC2(CC2CCCCC2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1
Np Classifier Class Spirostane steroids
Deep Smiles OC[C@@H]O[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC[C@]CC6)CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CCCCO6))C))))))))))C)))))))))C)))))[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O
Heavy Atom Count 93.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCCOC2OC2C(OC3CCCCO3)C(OC3CCCCO3)COC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 2500.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-4,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -3.4
Gsk 4 400 Rule False
Molecular Formula C62H102O31
Scaffold Graph Node Bond Level C1CCC(OC2CCCOC2OC2C(OC3CCCCO3)C(OC3CCCCO3)COC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1
Inchi Key GHMAUSNPKUGEEC-RMJYRNESSA-N
Rotatable Bond Count 15.0
Synonyms dongnoside a
Functional Groups CO, COC(C)(C)OC, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@@](C)(OC)O[C@H](C)OC
Compound Name Dongnoside A
Exact Mass 1342.64
Formal Charge 0.0
Monoisotopic Mass 1342.64
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1343.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 41.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C62H102O31/c1-22-8-13-61(82-20-22)23(2)36-31(91-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)62(93-57-49(80)44(75)40(71)33(17-64)85-57)53(90-58-51(45(76)41(72)34(18-65)86-58)88-54-46(77)38(69)30(67)21-81-54)52(89-56-48(79)43(74)39(70)32(16-63)84-56)50(35(19-66)92-62)87-55-47(78)42(73)37(68)24(3)83-55/h22-58,63-80H,6-21H2,1-5H3/t22?,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-,56+,57+,58-,59-,60-,61?,62+/m0/s1
Smiles C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CCC5[C@@]4(CCC(C5)[C@]6([C@@H]([C@H]([C@H]([C@@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)OC11CCC(CO1)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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