[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
PubChem CID: 101063437
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C36H53NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIVSWIKKWQABGU-HZKWNRCISA-N |
| Fcsp3 | 0.8055555555555556 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 675.362 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 675.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 675.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.222159200000001 |
| Inchi | InChI=1S/C36H53NO11/c1-9-37-17-33(18-41-3)23(38)14-24(44-6)36-20-15-34(40)25(45-7)16-35(47-10-2,27(30(36)37)28(46-8)29(33)36)26(20)31(34)48-32(39)19-11-12-21(42-4)22(13-19)43-5/h11-13,20,23-31,38,40H,9-10,14-18H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OCC)OC)OC)O)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients