Molecule ID: 441738

IUPAC Name: (1R,12R,15R,16S,19R)-6-(dimethylamino)-16-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one

Description: The molecule is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.

SMILES: CN(C)C1COC2C3=C[C@H]4OC(=O)[C@@]5(C)[C@@H](O)CC[C@](C)(C3CCC21C)[C@@H]45

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

InChI: InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 59.0 Ų
- LogP: 2.0