[(6S,8R,13S,16S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 5315543
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(6S,8R,13S,16S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C26H41NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVSYWRBZSPBTQV-HORZPLKWSA-N |
| Fcsp3 | 0.9615384615384616 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(6S,8R,13S,16S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.288 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 479.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 479.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.672906800000002 |
| Inchi | InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14?,15?,16-,17-,18?,19?,20?,21?,22?,23?,24-,25+,26?/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C)OC)O)OC)O)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients