(4R,5S,15R)-15-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID: 101608671
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O[C@H][C@H][C@H]CCCC5C)CCCC6COC=O)CC7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))[C@@H]C=C)CC)C)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1OCC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R,5S,15R)-15-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O6 |
| Scaffold Graph Node Bond Level | O=C1OCC2C3CCCC3CCC2C2CCCCC12 |
| Inchi Key | PPFRJNLKWADOTL-SSIUHVNYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dolicholide |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | (4R,5S,15R)-15-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Exact Mass | 478.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17?,18+,19?,20?,21?,22-,23+,24+,25+,27?,28?/m0/s1 |
| Smiles | C[C@@H]([C@H]1CCC2C1(CCC3C2COC(=O)C4C3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Reference:ISBN:9788172363178