[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate
PubChem CID: 101671014
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)[C@@H]OC))[C@@H]5[C@]C=N7))CC[C@@H]9OC)))))COC=O)cccccc6NC=O)C)))))))))))))))))))))OC=O)C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42N2O10 |
| Scaffold Graph Node Bond Level | O=C(OCC12C=NC3C4CC1C3(CCC2)C1CC2CCC4C1C2)c1ccccc1 |
| Inchi Key | JWXKYGKJJZXYFA-PDVHHVOWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | ajadinine, ajadinine (c33h42n2o10) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=NC, CO, COC, cC(=O)OC, cNC(C)=O |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate |
| Exact Mass | 626.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.284 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 626.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H42N2O10/c1-16(36)35-21-9-7-6-8-18(21)28(38)44-15-30-11-10-23(42-4)32-20-12-19-22(41-3)13-31(39,24(20)25(19)45-17(2)37)33(40,29(32)34-14-30)27(43-5)26(30)32/h6-9,14,19-20,22-27,29,39-40H,10-13,15H2,1-5H3,(H,35,36)/t19-,20-,22+,23+,24-,25+,26-,27+,29+,30+,31-,32+,33-/m1/s1 |
| Smiles | CC(=O)NC1=CC=CC=C1C(=O)OC[C@@]23CC[C@@H]([C@@]45[C@@H]2[C@@H]([C@@]([C@H]4N=C3)([C@]6(C[C@@H]([C@H]7C[C@@H]5[C@@H]6[C@H]7OC(=O)C)OC)O)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Consolida Orientalis (Plant) Rel Props:Reference:ISBN:9788172362133