(3S,6R,9R,14aS)-9-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}-decahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
AlkaPlorer ID: AK398908
Synonym: None
IUPAC Name: (3S,6R,9S,12S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=C(OC)C=C2)N=C(O)[C@H](CCCCCC(=O)[C@@H]2CO2)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C31H44N4O7/c1-4-19(2)27-31(40)35-16-8-10-24(35)30(39)32-22(9-6-5-7-11-25(36)26-18-42-26)28(37)33-23(29(38)34-27)17-20-12-14-21(41-3)15-13-20/h12-15,19,22-24,26-27H,4-11,16-18H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t19-,22-,23+,24-,26-,27-/m0/s1
InChIKey: HHNFORCFJOVQNF-DXNVENRQSA-N
Reference
Structure of Cyl-1, a novel cyclotetrapeptide from Cylindrocladium scoparium.
PubChem CID: 101276121
LOTUS: LTS0254226
Source
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Properties Information
Molecule Weight: 584.7140000000002
TPSA？: 156.91000000000005
MolLogP？: 4.182100000000004
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 4
Activities Information
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