(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
PubChem CID: 5318070
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C24H40N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | QESDNCVYXJTJRY-WIBJFBHTSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.558 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.767 |
| Compound Name | (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 372.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4151014 |
| 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 | CC1[C@H]2CCC3[C@]2(CN1C)[C@@H](CC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients