[(2R,3R,4S,5R,6S,8R,13S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
PubChem CID: 24884114
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| Compound Synonyms | Anthranoyllycoctonine, [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate, 22413-78-1 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5R,6S,8R,13S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C32H46N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNDHDYDFEDRMGH-MVWZWCQKSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.452 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.743 |
| Compound Name | [(2R,3R,4S,5R,6S,8R,13S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.947015485714287 |
| Inchi | InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22?,23-,24+,25-,26+,28?,29+,30-,31?,32?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Source_db:cmaup_ingredients