(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R,19R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadecane-6,2'-oxane]-19-carbaldehyde
PubChem CID: 102060705
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | O=C[C@@H][C@H][C@@H]C[C@H][C@@H][C@@]5C)CC[C@@H]9[C@@][C@@]%12O)C[C@@H]O)CC6)))))C))))))[C@@H][C@]O5)CC[C@H]CO6))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CC34)O2)OC1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R,19R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadecane-6,2'-oxane]-19-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O5 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CC34)O2)OC1 |
| Inchi Key | GKGKOBNJESCNOE-PHYFNPPMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | leontogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O, CO, CO[C@@](C)(C)OC |
| Compound Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R,19R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadecane-6,2'-oxane]-19-carbaldehyde |
| Exact Mass | 446.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 446.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)11-19-22-18(7-8-24(19,23)3)25(4)9-6-17(29)12-26(25,30)20(22)13-28/h13,15-23,29-30H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H]([C@]6([C@@]5(CC[C@@H](C6)O)C)O)C=O)C)C)OC1 |
| 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 Tacca Leontopetaloides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145; ISBN:9789327275590