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Marsdenoside B

PubChem CID: 101743838

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Compound Synonyms Marsdenoside B, 858360-57-3, [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate, ((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-((2R,4R,5R,6R)-5-((2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-7,11-dimethyl-8-((E)-2-methylbut-2-enoyl)oxy-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-9-yl) (E)-2-methylbut-2-enoate, HY-N12437, DA-55239, CS-0906692, G89181
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 178.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1
Np Classifier Class Pregnane steroids
Deep Smiles CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)/C=C/C))/C))))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C
Heavy Atom Count 59.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1
Classyfire Subclass Steroid esters
Isotope Atom Count 0.0
Molecular Complexity 1680.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.3
Gsk 4 400 Rule False
Molecular Formula C45H68O14
Scaffold Graph Node Bond Level C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1
Prediction Swissadme 0.0
Inchi Key VQJMXGXETFHHGG-RNHLGJFBSA-N
Fcsp3 0.8444444444444444
Logs -4.873
Rotatable Bond Count 13.0
Logd 3.628
Synonyms marsdenoside b
Functional Groups C/C=C(C)C(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC
Compound Name Marsdenoside B
Prediction Hob Swissadme 0.0
Exact Mass 832.461
Formal Charge 0.0
Monoisotopic Mass 832.461
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 833.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 False
Esol -6.836855000000002
Inchi InChI=1S/C45H68O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h12-13,25-38,41,47-48H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule False
Np Classifier Superclass Steroids

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