(4S,5R,6R)-6-{[(1S,2S,3R)-1-{[(3R,4R,7R,10R,13S,16S,19S,22R,28aS)-10-(3-aminopropyl)-16-(2-carbamoylethyl)-22-(carboxymethyl)-7-(hydroxymethyl)-19-[(1R)-1-methoxyethyl]-15-methyl-3-[(2R)-3-methylbutan-2-yl]-13-(2-methylpropyl)-1,5,8,11,14,17,20,23-octaoxo
AlkaPlorer ID: AK087828
Synonym: None
IUPAC Name: (4S,5R,6R)-7-[[(2S,3S,4R)-5-amino-1-[[(3R,6S,9S,12S,15R,18R,21R,22R,25S)-9-(3-amino-3-oxopropyl)-15-(3-aminopropyl)-3-(carboxymethyl)-18-(hydroxymethyl)-6-[(1R)-1-methoxyethyl]-10-methyl-22-[(2R)-3-methylbutan-2-yl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]amino]-3,4-dimethyl-1,5-dioxopentan-2-yl]amino]-4-[[(2R)-5-amino-2-[[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]amino]pentanoyl]amino]-5,6-dihydroxy-7-oxoheptanoic acid
Structure
SMILES: CC[C@@H](C)C[C@@H](C)[C@@H](O)[C@@H](C)C(O)=N[C@H](CCCN)C(O)=N[C@@H](CCC(=O)O)[C@@H](O)[C@@H](O)C(O)=N[C@H](C(O)=N[C@H]1C(O)=N[C@H](CO)C(O)=N[C@H](CCCN)C(O)=N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(=N)O)C(O)=N[C@@H]([C@@H](C)OC)C(O)=N[C@H](CC(=O)O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1[C@H](C)C(C)C)[C@@H](C)[C@@H](C)C(=N)O
InChI: InChI=1S/C73H127N15O24/c1-15-36(6)31-37(7)57(95)41(11)62(99)79-44(20-18-27-74)63(100)78-43(23-26-52(91)92)58(96)59(97)70(107)84-54(39(9)40(10)61(77)98)67(104)86-56-60(38(8)35(4)5)112-73(110)50-22-16-17-29-88(50)72(109)47(32-53(93)94)82-68(105)55(42(12)111-14)85-66(103)49(24-25-51(76)90)87(13)71(108)46(30-34(2)3)81-64(101)45(21-19-28-75)80-65(102)48(33-89)83-69(56)106/h34-50,54-60,89,95-97H,15-33,74-75H2,1-14H3,(H2,76,90)(H2,77,98)(H,78,100)(H,79,99)(H,80,102)(H,81,101)(H,82,105)(H,83,106)(H,84,107)(H,85,103)(H,86,104)(H,91,92)(H,93,94)/t36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47-,48-,49+,50+,54+,55+,56-,57-,58-,59-,60-/m1/s1
InChIKey: XUUXWAJRRMHFHD-PIUYCALJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Petrosia | Petrosiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1598.8999999999992
TPSA？: 665.1800000000004
MolLogP？: 5.142539999999996
Number of H-Donors: 21
Number of H-Acceptors: 24
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 75.0 | nM | 10.1021/acs.jnatprod.5b00871 |