[(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
PubChem CID: 5318064
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O=CO[C@@H]CCCC[C@]6CNC[C@H]5CC8)))C))))))CC=C[C@]6C)CC[C@@H]C6)NC)C))))))))))))))CC=CC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46N2O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDIHJZIBYXGUFH-MHWFGFPUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.929 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.848 |
| Synonyms | holafrine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CNC |
| Compound Name | [(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.7 |
| 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 |
| Esol | -5.731133800000001 |
| Inchi | InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(24-11-10-23-19(3)30-17-29(23,24)26)9-8-20-15-21(31(5)6)13-14-28(20,25)4/h7-8,19,21-26,30H,9-17H2,1-6H3/t19?,21-,22?,23+,24?,25?,26+,28-,29+/m0/s1 |
| Smiles | CC1[C@H]2CCC3[C@]2(CN1)[C@@H](CC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)OC(=O)CC=C(C)C |
| Nring | 5.0 |
| 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 Antidysenterica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all