Molecule ID: 70678762

IUPAC Name: (3R,4S,7R,10R)-3-[(1S,2S,4aR,8aR)-2,4a,8a-trimethyl-1,2,5,6,7,8-hexahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione

Description: The molecule is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.

SMILES: C[C@H]1C=C[C@@]2(C)CCCC[C@]2(C)[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O

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

InChI: InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3/t12-,13-,14-,15+,17-,20+,21+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.9 Ų
- LogP: 2.9