[(1R,2R,4S,5S,7S,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
PubChem CID: 102588511
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CCC3C(C)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC[C@H][C@H]C=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]C[C@@H]5OC=O)C)))))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C2CCC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S,5S,7S,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44O12 |
| Scaffold Graph Node Bond Level | C=C1C2CCC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12 |
| Inchi Key | ZRHARBKDIUSDGP-FNMCWEONSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | rohituka 5 |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, COC, COC(C)=O, coc |
| Compound Name | [(1R,2R,4S,5S,7S,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate |
| Exact Mass | 644.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 644.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20+,21+,22+,23+,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1 |
| Smiles | CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@@]3([C@@]1([C@@H](C[C@@H]3OC(=O)C)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C)O |
| 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 Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788185042084