methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16R,18R)-7-(furan-3-yl)-18-hydroxy-1,8,15,15-tetramethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate
PubChem CID: 101593045
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3C(C4CCCC4)CC(C)C4CC432)C2CCCC12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)/C=C/[C@@]COC[C@@H]5C=O)[C@@H][C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCC3C(C4CCOC4)OC(O)C4OC234)C2COCC12 |
| Classyfire Subclass | Steroid lactones |
| 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 (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16R,18R)-7-(furan-3-yl)-18-hydroxy-1,8,15,15-tetramethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O9 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C(c4ccoc4)OC(=O)C4OC432)C2COCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJSXPAGGMDDLNZ-GTEATVJDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.186 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.011 |
| Synonyms | atalantin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(=O)/C=C/C, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16R,18R)-7-(furan-3-yl)-18-hydroxy-1,8,15,15-tetramethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.96655057777778 |
| Inchi | InChI=1S/C27H32O9/c1-23(2)18-17(29)19(30)25(4)15(26(18,13-34-23)10-7-16(28)32-5)6-9-24(3)20(14-8-11-33-12-14)35-22(31)21-27(24,25)36-21/h7-8,10-12,15,18-21,30H,6,9,13H2,1-5H3/b10-7+/t15-,18-,19-,20-,21+,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@]3(COC6(C)C)/C=C/C(=O)OC)O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all