N-[(1E,3R,4R,5R,9S,10S)-11-[(10S,11S,12S,16S,20S,21R)-12,16-dihydroxy-10-methoxy-11,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1²,⁵.1⁶,⁹]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-3,5,9-trimethyl
AlkaPlorer ID: AK096140
Synonym: None
IUPAC Name: N-[(E,3R,4R,5R,9S,10S)-11-[(10S,11S,12S,16S,20S,21R,24E)-12,16-dihydroxy-10-methoxy-11,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide
Structure
SMILES: CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)CCC[C@H](O)[C@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)/C=C/CC[C@H]1C)OC
InChI: InChI=1S/C45H66N4O12/c1-27-13-10-11-16-40-46-34(24-58-40)44-48-35(25-60-44)45-47-33(23-59-45)43(57-9)31(5)36(52)15-12-14-32(51)21-41(54)61-39(27)22-38(55-7)28(2)17-18-37(53)30(4)42(56-8)29(3)19-20-49(6)26-50/h11,16,19-20,23-32,36,38-39,42-43,51-52H,10,12-15,17-18,21-22H2,1-9H3/b16-11+,20-19+/t27-,28+,29-,30+,31+,32+,36+,38+,39+,42-,43+/m1/s1
InChIKey: HSWMTNMCGWWOOK-OBOSSNHOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Hexabranchus sanguineus | Hexabranchus | Hexabranchidae | Nudibranchia | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 855.0389999999999
TPSA？: 209.92
MolLogP？: 7.22490000000001
Number of H-Donors: 2
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 0.25 | ug.mL-1 | 10.1021/np8007649 |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 0.5 | ug.mL-1 | 10.1021/np8007649 |
| Nakaseomyces glabratus | Nakaseomyces glabratus | MIC | 0.125 | ug.mL-1 | 10.1021/np8007649 |