(1S,2S,5S,6S,7R,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
PubChem CID: 102239795
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OCCCCCC[C@H][C@@H]CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5[C@]8C)CO))))))))))))))))))))))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,6S,7R,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O9 |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCCC3(C1)C2 |
| Inchi Key | NYMNCBJODBXSQY-DKDRTCORSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | jalaric ester ii |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C(=O)O, CC=O, CO |
| Compound Name | (1S,2S,5S,6S,7R,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid |
| Exact Mass | 566.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 566.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23+,24-,25-,26+,27+,30-,31-/m1/s1 |
| Smiles | C[C@@]1([C@@H]2CC[C@@H]([C@]23C[C@H]1C(=C[C@@H]3OC(=O)CCCCCCC[C@H]([C@@H](CCCCCCO)O)O)C(=O)O)C=O)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:ISBN:9788171360536