(1S,2S,5S,6S,7R,10S)-2-formyl-10-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
PubChem CID: 101277336
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Deep Smiles | OCCCCCC/C=CCCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5[C@]8C)CO |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5S,6S,7R,10S)-2-formyl-10-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O7 |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCCC3(C1)C2 |
| Inchi Key | CMGOQCBUXYBSQI-WOMQNFLFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | jalaric ester i |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)OC, CC=C(C)C(=O)O, CC=O, CO |
| Compound Name | (1S,2S,5S,6S,7R,10S)-2-formyl-10-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid |
| Exact Mass | 532.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H48O7/c1-30(22-34)25-20-31(23(21-33)16-17-26(30)31)27(19-24(25)29(36)37)38-28(35)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-32/h2,4,19,21,23,25-27,32,34H,3,5-18,20,22H2,1H3,(H,36,37)/b4-2-/t23-,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=C\CCCCCCO)C(=O)O)C=O)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:ISBN:9788171360536