methyl (20E,35E,38E,53E,55E,58E)-22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-65-chloro-21,26,31,35,38,44,49,54,56,59-decahydroxy-30-methyl-47,64-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,?.2¹?,¹?.2¹?,³?.1?,¹².1²³,²?.1²?,³³.1?¹,??.0¹?,³?.0??,?¹]hexahexaconta-3,5,8(64),9,11,14,16,20,23,25,27(61),29(60),30,32,35,38,41(57),42,44,46,48,50,53,55,58,62,65-heptacosaene-52-carboxylate
AlkaPlorer ID: AK341021
Synonym: None
IUPAC Name: methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-21,26,31,35,38,44,49,54,56,59-decahydroxy-30-methyl-47-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-64-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate
Structure
SMILES: COC(=O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(CC5=CC=C(C=C5)OC5=CC3=CC(=C5OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC3=CC=C(C=C3Cl)C2OC2C[C@@H](N)[C@H](O)[C@@H](C)O2)N=C(O)C(N)C2=CC=C(O)C(=C2)OC2=CC4=CC(O)=C2C)C2=CC=C(O)C(=C2)C2=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C=C(O)C=C21
InChI: InChI=1S/C78H81ClN8O30/c1-27-44(93)17-33-19-46(27)112-47-18-30(6-12-43(47)92)55(81)71(102)82-41-14-29-4-9-36(10-5-29)110-49-20-34-21-50(69(49)117-78-67(100)65(98)63(96)52(26-89)115-78)111-45-13-8-32(16-39(45)79)68(116-53-24-40(80)61(94)28(2)109-53)60-75(106)86-59(76(107)108-3)38-22-35(90)23-48(113-77-66(99)64(97)62(95)51(25-88)114-77)54(38)37-15-31(7-11-42(37)91)56(72(103)87-60)84-74(105)58(34)85-73(104)57(33)83-70(41)101/h4-13,15-23,28,40-41,51-53,55-68,77-78,88-100H,14,24-26,80-81H2,1-3H3,(H,82,102)(H,83,101)(H,84,105)(H,85,104)(H,86,106)(H,87,103)/t28-,40-,41?,51-,52-,53?,55?,56?,57?,58?,59?,60?,61-,62-,63-,64+,65+,66+,67-,68?,77?,78?/m1/s1
InChIKey: BDNDRNLSLGGULA-DYXFHWNWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Actinoplanes missouriensis | Actinoplanes | Micromonosporaceae | Micromonosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1645.9850000000006
TPSA？: 619.9400000000002
MolLogP？: 4.56362000000001
Number of H-Donors: 21
Number of H-Acceptors: 32
RingCount: 16
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|