Theonellapeptolide IIIe
AlkaPlorer ID: AK173170
Synonym: ''
IUPAC Name: (2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,9S,12S,15S,18R,25S,28R,35S,36R)-15,18,25-tris[(2S)-butan-2-yl]-4,9,12,13,16,26,33,36-octamethyl-3,6-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,34-undecaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,23,26,29,33-decazacyclohexatriacont-35-yl]pentanamide
Structure
SMILES: CC[C@H](C)[C@H]1C(O)=NCCC(O)=N[C@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@H](C)[C@H](N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](N=C(O)COC)C(C)C)C(=O)N(C)CCC(O)=N[C@H](C(C)C)C(=O)N1C
InChI: InChI=1S/C71H127N13O16/c1-27-43(14)57-69(96)84(25)60(45(16)29-3)70(97)80(21)47(18)62(89)73-46(17)61(88)74-49(34-38(4)5)65(92)82(23)51(36-40(8)9)71(98)100-48(19)58(78-63(90)50(35-39(6)7)81(22)67(94)55(41(10)11)77-54(87)37-99-26)66(93)79(20)33-31-53(86)75-56(42(12)13)68(95)83(24)59(44(15)28-2)64(91)72-32-30-52(85)76-57/h38-51,55-60H,27-37H2,1-26H3,(H,72,91)(H,73,89)(H,74,88)(H,75,86)(H,76,85)(H,77,87)(H,78,90)/t43-,44-,45-,46-,47-,48+,49+,50+,51+,55-,56+,57+,58-,59-,60-/m0/s1
InChIKey: MEUYVKNMCKMKII-FAOMBYIXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lamellomorpha strongylata | Lamellomorpha | Vulcanellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1418.8719999999992
TPSA？: 385.52
MolLogP？: 8.48720000000002
Number of H-Donors: 7
Number of H-Acceptors: 16
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|