methyl (2R,5S,8S,10R,11R)-17-hydroxy-2,5,8,11,12,18-hexamethyl-7,16-dioxopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),12,14,17,19-pentaene-8-carboxylate
PubChem CID: 101967098
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CC2C4CC(C)CCC4CCC23)C1 |
| Deep Smiles | COC=O)[C@@]C)C[C@@H][C@@]CC6=O)))C)CC[C@][C@@]6C)C=cc5cccc6=CC=O)C=C6C))O))))))))))C)))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CC2C4CC(O)CCC4CCC23)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,5S,8S,10R,11R)-17-hydroxy-2,5,8,11,12,18-hexamethyl-7,16-dioxopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),12,14,17,19-pentaene-8-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccc3c(c2=C1)=CC1C3CCC2CC(=O)CCC21 |
| Inchi Key | WQWVVEFJOYBRTQ-DDOYSYFBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | salacia quinonemethide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C(O)=C(c)C, CC(C)=O, COC(C)=O |
| Compound Name | methyl (2R,5S,8S,10R,11R)-17-hydroxy-2,5,8,11,12,18-hexamethyl-7,16-dioxopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),12,14,17,19-pentaene-8-carboxylate |
| Exact Mass | 462.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 462.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H34O5/c1-15-17-8-9-19-23(18(17)12-20(30)24(15)32)16(2)29(6)21-13-27(4,25(33)34-7)22(31)14-26(21,3)10-11-28(19,29)5/h8-9,12,21,32H,10-11,13-14H2,1-7H3/t21-,26+,27+,28-,29+/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2C1=CC=C3C2=C([C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](C(=O)C5)(C)C(=O)OC)C)C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Salacia Macrosperma (Plant) Rel Props:Reference:ISBN:9788185042114