Molecule ID: 11388892

IUPAC Name: (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

Description: The molecule is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.

SMILES: CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N=C(O)C(C)(C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2[C@@H](C)CCN2C1=O

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

InChI: InChI=1S/C51H69N7O7/c1-32(2)27-39-48(63)58-26-25-34(5)43(58)49(64)57(9)41(28-33(3)4)46(61)55-51(6,7)50(65)54-40(30-36-21-15-11-16-22-36)47(62)56(8)42(31-37-23-17-12-18-24-37)45(60)52-38(44(59)53-39)29-35-19-13-10-14-20-35/h10-24,32-34,38-43H,25-31H2,1-9H3,(H,52,60)(H,53,59)(H,54,65)(H,55,61)/t34-,38-,39-,40-,41-,42-,43-/m0/s1

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 6.9