[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
PubChem CID: 20055909
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| Compound Synonyms | SCHEMBL8204030 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]OC))C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6N |
| Heavy Atom Count | 43.0 |
| 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 | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H48N2O8 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 |
| Inchi Key | HDJXFLKNRJXAPF-JFKXOJOBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | delvestidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC, cN |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Exact Mass | 600.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 600.7 |
| 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/C33H48N2O8/c1-7-35-16-30(17-43-28(36)18-10-8-9-11-21(18)34)13-12-23(39-3)32-20-14-19-22(38-2)15-31(42-6,24(20)25(19)40-4)33(37,29(32)35)27(41-5)26(30)32/h8-11,19-20,22-27,29,37H,7,12-17,34H2,1-6H3/t19-,20-,22+,23+,24-,25+,26-,27+,29?,30+,31-,32+,33-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Vestitum (Plant) Rel Props:Reference:ISBN:9788185042138