Methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
PubChem CID: 164344
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| Compound Synonyms | Sandoricin, 133585-55-4, Methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate, DTXSID00928194, CHEBI:169093, 4-(Furan-3-yl)-1-hydroxy-8-(2-methoxy-2-oxoethyl)-4a,7a,9,9-tetramethyl-13-methylidene-2-oxododecahydro-4H-7,12a-methanopyrano[4,3-b][1]benzoxocine-5,10-diyl diacetate, D-Homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-15-hydroxy-4,4-diemthyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,12alpha,13alpha,14beta,15beta,17aalpha)-, D-Homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-15-hydroxy-4,4-dimethyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,12alpha,13alpha,14beta,15beta,17aalpha)-, methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(uran-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@]C)[C@H]C[C@@H]C6C)C))OC=O)C)))))O[C@@]C=C)[C@@H]6C[C@@H][C@@]6C)[C@H]OC=O)[C@H]%10O))))cccoc5)))))))OC=O)C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H40O11 |
| Scaffold Graph Node Bond Level | C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12 |
| Inchi Key | FPZCLGWPFTXULY-IXRXKZEESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | sandoricin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, COC, COC(C)=O, coc |
| Compound Name | Methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Exact Mass | 588.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 588.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3/t19-,20-,21-,22-,23-,25+,26+,29+,30-,31+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2C(=C)[C@@]3([C@@]1([C@H](OC(=O)[C@H]3O)C4=COC=C4)C)O[C@@H]5[C@]2([C@H](C([C@H](C5)OC(=O)C)(C)C)CC(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Reference:ISBN:9788185042145