[(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-acetyloxy-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: 162892382
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-acetyloxy-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 | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C36H51NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVPYMQHYESYLIR-LQOPVHPFSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.178 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.175 |
| Compound Name | [(1S,2S,3S,4R,5R,6R,8S,9R,10R,13R,14S,16R,17S,18S)-8-acetyloxy-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 | 689.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 689.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 689.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.099066044897961 |
| Inchi | InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27-,28+,29+,30+,31+,33-,34+,35-,36-/m0/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)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients