(1R,2S,5S,6S,9S,10S,12S,13R)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
PubChem CID: 101672378
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CNCCC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5S,6S,9S,10S,12S,13R)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C24H40N2O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 |
| Inchi Key | QESDNCVYXJTJRY-IINYINBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pubescimine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | (1R,2S,5S,6S,9S,10S,12S,13R)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol |
| Exact Mass | 372.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 372.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17?,18-,19+,20-,21-,22-,23-,24+/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CCC(C5)N(C)C)C)O |
| 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 Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145