[(1S,2R,5R,6S,8R,9R,10S,13S,16R)-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-acetamidobenzoate
PubChem CID: 24893708
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,5R,6S,8R,9R,10S,13S,16R)-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-acetamidobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C34H48N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUXFDCYXMLVOFU-GUPHIOCESA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.171 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.289 |
| Compound Name | [(1S,2R,5R,6S,8R,9R,10S,13S,16R)-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-acetamidobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.336 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 628.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.033797266666667 |
| Inchi | InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24-,25?,26?,27?,28?,30+,31+,32-,33+,34+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@H]([C@]34[C@H]1[C@@](C(C23)OC)([C@]5(C[C@@H]([C@H]6C[C@@H]4C5C6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients