Pubescenine
PubChem CID: 101712483
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| Compound Synonyms | Pubescenine, ((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) acetate, (1R,2R,3R,4R,5R,6R,8R,9R,10R,13R,16S,17S,18S)-11-Ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-4-yl acetic acid, (1R,2R,3R,4R,5R,6R,8R,9R,10R,13R,16S,17S,18S)-11-Ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid, [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate, 116339-93-6, NS00094362 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H41NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HINPWIIQKPVUTQ-RSVFADDUSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.646 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.587 |
| Compound Name | Pubescenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 495.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1106006000000015 |
| Inchi | InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(34-5,18(15)19(14)35-13(2)28)26(31,22(25)27)21(30)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients