Septentriodine
PubChem CID: 441717
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| Compound Synonyms | Cashmiradelphine, Septentriodine, C08668, 69787-05-9, [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate, Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-((4-methoxy-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-, (1alpha,6beta,14alpha,16beta)-, CHEBI:3450, DTXSID20990030, Q27106084, N-(2-{[(20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methoxy]carbonyl}phenyl)-4-methoxy-4-oxobutanimidic acid |
|---|---|
| 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 | Hasubanan alkaloids, Terpenoid alkaloids |
| Deep Smiles | COC=O)CCC=O)Ncccccc6C=O)OC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@]C5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O))))))OC |
| Heavy Atom Count | 50.0 |
| 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 | 1330.0 |
| 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-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H52N2O11 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 |
| Inchi Key | SVMCGAKQNRLCHV-RIBDQKFBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | cashmiradelphine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC, COC(C)=O, cC(=O)OC, cNC(C)=O |
| Compound Name | Septentriodine |
| Exact Mass | 700.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.357 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 700.8 |
| 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/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/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)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Reference:ISBN:9788172360481