(1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one
PubChem CID: 5320370
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C29H48N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YESYHKZHXJMYRN-HHJLXJTOSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.351 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.547 |
| Compound Name | (1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.372 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.697633000000001 |
| Inchi | InChI=1S/C29H48N2O2/c1-17(2)20-16-30-25-13-15-29(5)23-12-14-28(4)21(18(3)31(6)7)10-11-22(28)19(23)8-9-24(29)26(25)33-27(20)32/h18-19,21-26,30H,8-16H2,1-7H3/t18?,19?,21?,22?,23?,24?,25-,26+,28+,29+/m0/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H]5[C@@H]4OC(=O)C(=C(C)C)CN5)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients