[(6S,8R,13S,16S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
PubChem CID: 5318546
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COCC[C@]CC[C@@H]C6CC9O)[C@@]O)C[C@@H]CCC9C7C5OC)))))))OC))))))NC8)CC)))))O))))COC=O)cccccc6N |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(6S,8R,13S,16S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H44N2O8 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 |
| Inchi Key | FFDYDKWAVLMXDR-CXYJUHQHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isodelectine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC, cN |
| Compound Name | [(6S,8R,13S,16S)-11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Exact Mass | 572.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 572.7 |
| Gi Absorption | False |
| 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/C31H44N2O8/c1-5-33-14-28(15-41-26(35)16-8-6-7-9-19(16)32)11-10-21(34)30-18-12-17-20(38-2)13-29(36,22(18)23(17)39-3)31(37,27(30)33)25(40-4)24(28)30/h6-9,17-18,20-25,27,34,36-37H,5,10-15,32H2,1-4H3/t17?,18?,20-,21-,22?,23?,24?,25?,27?,28-,29+,30?,31?/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7N |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
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