Molecule ID: 3000706

IUPAC Name: (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

Description: The molecule is a twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. It has a role as an antiviral agent, an antimicrobial agent, a potassium ionophore and a bacterial metabolite. It is a cyclodepsipeptide and a macrocycle.

SMILES: CC(C)[C@@H]1N=C(O)[C@H](C)OC(=O)[C@@H](C(C)C)N=C(O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](C)OC(=O)[C@@H](C(C)C)N=C(O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](C)OC(=O)[C@@H](C(C)C)N=C(O)[C@@H](C(C)C)OC1=O

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

InChI: InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1

Molecular Properties:
- Polar Surface Area: 332.0 Ų
- LogP: 9.1