[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163190582
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C34H47NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEZDGSUPQGGPDV-JVPSRKDZSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -4.449 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.775 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 597.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 597.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.35009961395349 |
| Inchi | InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3/b13-12+/t20-,21-,22+,23-,24+,26-,27+,28+,29+,30-,31-,32+,33-,34+/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@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients