Molecule ID: 441710

IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18R)-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-amino-4-oxobutanoyl)amino]benzoate

Description: The molecule is a diterpenoid having an aconitane skeleton bearing multiple substituents. It is a carboxylic ester, a dicarboxylic acid diamide and a diterpenoid. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N=C(O)CCC(=N)O)CC[C@H](OC)[C@]34C1[C@](O)([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC

SELFIES: [C][C][N][C][C@][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=N][O][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring2][Ring1][N][C@][Branch1][C][O][Branch1][N][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][S][Ring1][Branch2][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][P][C@@H1][Ring1][#Branch2][C@H1][Ring1][Branch1][O][C]

InChI: InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: 0.2