[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate
PubChem CID: 101341140
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C40H57N3O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMEBDXHVOQIYRW-FVIOYSSWSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.356 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.717 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 755.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 755.399 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 755.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2127394222222225 |
| Inchi | InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-33(45)21(4)15-28(41)44)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,44)(H,42,45)/t21-,23+,24+,26-,27-,29+,30-,31+,32-,36-,37-,38+,39-,40+/m0/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(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients