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6-Acetylnimbandiol

PubChem CID: 52952216

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Compound Synonyms 6-Acetylnimbandiol, 1281766-66-2, 6-O-acetylnimbandiol, CHEBI:67306, DTXSID601098296, HY-N10437, CS-0530239, Q27135762, 2H-Cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 5-(acetyloxy)-2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-6-hydroxy-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aR,4aS,5R,5aS,6R,9aR,10S,10aR)-, methyl [(2R,3aR,4aS,5R,5aS,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-6-hydroxy-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetate, methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12
Np Classifier Class Limonoids
Deep Smiles COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)O)))))))OC=O)C
Heavy Atom Count 36.0
Classyfire Class Naphthofurans
Scaffold Graph Node Level OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.4
Gsk 4 400 Rule False
Molecular Formula C28H34O8
Scaffold Graph Node Bond Level O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12
Prediction Swissadme 1.0
Inchi Key PWFKLZWNGVGKBA-WETHXUPTSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6071428571428571
Logs -4.615
Rotatable Bond Count 6.0
Logd 1.304
Synonyms 6-o-acetyl-nimbandiol, 6-o-acetylnimbandiol, nimbandiol, 6-o-acetyl
Esol Class Soluble
Functional Groups CC(=O)OC, CC(C)=C(C)C, CC=CC(C)=O, CO, COC, COC(C)=O, coc
Compound Name 6-Acetylnimbandiol
Prediction Hob Swissadme 0.0
Exact Mass 498.225
Formal Charge 0.0
Monoisotopic Mass 498.225
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 498.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.54512417777778
Inchi InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18-,19-,23-,24+,25-,26-,27+,28-/m1/s1
Smiles CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)CC(=O)OC)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

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