(1R,5S,6S,9R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
PubChem CID: 5316037
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| Compound Synonyms | SR-05000002244, CCG-208440, SR-05000002244-2, SR-05000002244-3 |
|---|---|
| Topological Polar Surface Area | 6.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5S,6S,9R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C24H40N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPLGAQQQNWMVMM-AKTKCBSVSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,5S,6S,9R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.319 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 356.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.040407600000001 |
| Inchi | InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21?,22?,23-,24-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CCC3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients