Molecule ID: 70680267

IUPAC Name: (1S,2R,5R,6R,14R,16R)-5-[(2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

Description: The molecule is a member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer).

SMILES: CC1CN(C)CCC1CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@@H](N(C)C)C[C@]34CC[C@@]12O4

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

InChI: InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3/t22-,23?,24?,27-,28-,29-,30-,31-,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 15.7 Ų
- LogP: 6.4