(1R,4R,6R,7R,10S,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-one
PubChem CID: 101647511
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CC2CC(C)C45CCC(CC6CCCCC6)CC4CCC3C25)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)[C@H]CC[C@][C@]5C)C[C@H]OC=O)[C@@][C@@H]5C9CC[C@]6O)C[C@H]C[C@H]%10O)))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))))))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CC2OC(O)C45CCC(OC6CCCCO6)CC4CCC3C25)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,4R,6R,7R,10S,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O12 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CC2OC(=O)C45CCC(OC6CCCCO6)CC4CCC3C25)CO1 |
| Inchi Key | KQFJYBQSUBTVMD-QUYRHDNVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | strogoside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | (1R,4R,6R,7R,10S,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-one |
| Exact Mass | 580.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 580.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H40O12/c1-12-21(32)22(33)23(34)24(39-12)40-14-8-18(30)29-20-16(3-5-27(29,36)9-14)28(37)6-4-15(13-7-19(31)38-11-13)26(28,2)10-17(20)41-25(29)35/h7,12,14-18,20-24,30,32-34,36-37H,3-6,8-11H2,1-2H3/t12-,14-,15+,16?,17+,18+,20+,21+,22+,23+,24-,26+,27-,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@]34[C@H]5[C@@H](C[C@@]6([C@H](CC[C@@]6(C5CC[C@@]3(C2)O)O)C7=CC(=O)OC7)C)OC4=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Strophanthus Gratus (Plant) Rel Props:Reference:ISBN:9788185042053