Molecule ID: 5281266

IUPAC Name: 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate

Description: The molecule is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antiseptic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a diol, an enoate ester and a tertiary amino compound. It derives from a hydride of a podocarpane.

SMILES: C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C

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

InChI: InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 70.0 Ų
- LogP: 3.4