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[(1R,2S,6S,7R,8S,9R,11S,13S,14S,15R,16S,17R)-2,11,15,16-tetrahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-7-yl] (E)-2-methylbut-2-enoate

PubChem CID: 101046538

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CC3CCCC(C)C3C3CCC4CCC23C4C1
Np Classifier Class Quassinoids
Deep Smiles C/C=C/C=O)O[C@@H][C@H][C@H]C)C[C@@H]C=O)[C@]6C)[C@@H][C@@][C@@H]%10OC=O)C[C@@]6O)[C@]OC9))[C@H][C@@H]%10O))O))C)))))))))))O))))))))C
Heavy Atom Count 35.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2C3CCC4C5C(O)CCCC5CC(O1)C24CO3
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1R,2S,6S,7R,8S,9R,11S,13S,14S,15R,16S,17R)-2,11,15,16-tetrahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-7-yl] (E)-2-methylbut-2-enoate
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.5
Gsk 4 400 Rule False
Molecular Formula C25H34O10
Scaffold Graph Node Bond Level O=C1CC2C3CCC4C5C(=O)CCCC5CC(O1)C24CO3
Inchi Key IQVYKVSTCBYLQT-KXQHYISPSA-N
Silicos It Class Soluble
Rotatable Bond Count 3.0
Synonyms indaquassin d
Esol Class Soluble
Functional Groups C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=O, CO, COC
Compound Name [(1R,2S,6S,7R,8S,9R,11S,13S,14S,15R,16S,17R)-2,11,15,16-tetrahydroxy-9,13,17-trimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-7-yl] (E)-2-methylbut-2-enoate
Exact Mass 494.215
Formal Charge 0.0
Monoisotopic Mass 494.215
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 494.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C25H34O10/c1-6-10(2)21(31)35-16-14-11(3)7-12(26)18(29)22(14,4)17-15(28)19(30)23(5)25(32)8-13(27)34-20(16)24(17,25)9-33-23/h6,11-12,14-17,19-20,26,28,30,32H,7-9H2,1-5H3/b10-6+/t11-,12+,14-,15-,16-,17-,19+,20-,22+,23-,24+,25-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C(=O)[C@@]2([C@H]3[C@H]([C@@H]([C@@]4([C@]5([C@@]3([C@@H]1OC(=O)C5)CO4)O)C)O)O)C)O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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