Salannolactam 21
PubChem CID: 6442937
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| Compound Synonyms | Salannolactam 21, 106500-23-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CC[C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))C=CCNC5=O)))))))))))OC5))))C))OC=O)C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1NCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(5-oxo-1,2-dihydropyrrol-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H45NO9 |
| Scaffold Graph Node Bond Level | O=C1NCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32 |
| Inchi Key | ARQFJAOVFLFHON-IDCZLCEFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | salannolactam 21, salannolactam-(21) |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, CC1=CCNC1=O, COC, COC(C)=O |
| Compound Name | Salannolactam 21 |
| Exact Mass | 611.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 611.309 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 611.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C34H45NO9/c1-9-16(2)31(39)44-24-14-23(42-18(4)36)32(5)15-41-27-28(32)33(24,6)22(13-25(37)40-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-35-30(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3,(H,35,38)/b16-9+/t20-,21-,22?,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1(C([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=CCNC6=O)C)C)CC(=O)OC)C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776