Puberanidine
PubChem CID: 25199667
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| Compound Synonyms | Puberanidine, N-Deacetyllappaconitine, 11033-64-0, [(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate, [(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate, DTXSID70911593, CHEBI:184092, 20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C30H42N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSUODASNSRJNCP-BXUVZERWSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.01 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.496 |
| Compound Name | Puberanidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.946318753846155 |
| Inchi | InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23?,24?,25+,27-,28+,29?,30+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients