Molecule ID: 70697752

IUPAC Name: N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyren-1-yl]formamide

Description: The molecule is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a tetracyclic diterpenoid, an isocyanide and a member of formamides.

SMILES: [C-]#[N+][C@]1(C)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(N=CO)[C@H]4CC[C@H]1[C@@H]2[C@H]34

SELFIES: [C-1][#N+1][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C@@H1][C][C@H1][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch1][Ring2][N][=C][O][C@H1][C][C][C@H1][Ring2][Ring1][Branch1][C@@H1][Ring1][P][C@H1][Ring1][=C][Ring1][=Branch1]

InChI: InChI=1S/C22H34N2O/c1-13-10-15-11-14(2)22(4,23-5)18-7-6-17-20(19(15)18)16(13)8-9-21(17,3)24-12-25/h12-20H,6-11H2,1-4H3,(H,24,25)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 33.5 Ų
- LogP: 4.3