4-[2-[[(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]methoxycarbonyl]anilino]-2-methyl-4-oxobutanoic acid
PubChem CID: 24893399
Connections displayed (default: 10).
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| Topological Polar Surface Area | 173.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[[(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]methoxycarbonyl]anilino]-2-methyl-4-oxobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C37H52N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKBQSASKFHKAHI-MROJAXEHSA-N |
| Fcsp3 | 0.7567567567567568 |
| Logs | -4.191 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.603 |
| Compound Name | 4-[2-[[(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]methoxycarbonyl]anilino]-2-methyl-4-oxobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.357 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 700.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.836321200000001 |
| Inchi | InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-26(40)14-19(2)31(41)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,40)(H,41,42)/t19?,21?,22?,24-,25?,27?,28?,29?,30?,33?,34-,35+,36?,37-/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients