[(6S,8R,9R,13S)-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-[(4-butoxy-2-methyl-4-oxobutanoyl)amino]benzoate
PubChem CID: 24893665
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(6S,8R,9R,13S)-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-[(4-butoxy-2-methyl-4-oxobutanoyl)amino]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C41H60N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGZCKGSTKCCGOW-IWAZEAHPSA-N |
| Fcsp3 | 0.7804878048780488 |
| Logs | -4.751 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.204 |
| Compound Name | [(6S,8R,9R,13S)-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-[(4-butoxy-2-methyl-4-oxobutanoyl)amino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.42 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 756.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.345413022222225 |
| Inchi | InChI=1S/C41H60N2O11/c1-8-10-17-53-30(44)18-23(3)35(45)42-27-14-12-11-13-24(27)36(46)54-22-38-16-15-29(50-5)40-26-19-25-28(49-4)20-39(47,31(26)32(25)51-6)41(48,34(52-7)33(38)40)37(40)43(9-2)21-38/h11-14,23,25-26,28-29,31-34,37,47-48H,8-10,15-22H2,1-7H3,(H,42,45)/t23?,25?,26?,28-,29?,31?,32?,33?,34?,37?,38-,39+,40?,41-/m0/s1 |
| Smiles | CCCCOC(=O)CC(C)C(=O)NC1=CC=CC=C1C(=O)OC[C@@]23CCC(C45C2C([C@](C4N(C3)CC)([C@]6(C[C@@H](C7CC5C6C7OC)OC)O)O)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Source_db:cmaup_ingredients