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Tallysomycin; Tallysomycin S1a, Nω-(2-Hydroxyethyl) 

AlkaPlorer ID: AK314878

Synonym: Tallysomycin S6a 

IUPAC Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-[4-[4-[[4-amino-6-[3-(2-hydroxyethylamino)propylamino]-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Structure

SMILES: CC1=C(C(O)=NC(C(O)=NC(C)C(O)CC(O)=NC(C(O)=NC(OC2OC(C)C(N)C(O)C2O)C(O)C2=NC(C3=NC(C(O)=NCCCC(N)CC(O)=NCCCNCCO)=CS3)=CS2)C(C)O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(=N)O)C2O)C2=CN=CN2)N=C(C(CC(=N)O)NCC(N)C(=N)O)NC1=N

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InChI: InChI=1S/C66H105N21O28S2/c1-23-40(84-55(86-53(23)71)29(14-36(69)93)78-16-28(68)54(72)103)57(105)85-42(50(30-17-75-22-79-30)112-65-52(46(99)43(96)34(18-89)111-65)113-64-48(101)51(114-66(73)108)44(97)35(19-90)110-64)59(107)80-24(2)33(92)15-38(95)83-41(25(3)91)58(106)87-60(115-63-47(100)45(98)39(70)26(4)109-63)49(102)62-82-32(21-117-62)61-81-31(20-116-61)56(104)77-9-5-7-27(67)13-37(94)76-10-6-8-74-11-12-88/h17,20-22,24-29,33-35,39,41-52,60,63-65,74,78,88-92,96-102H,5-16,18-19,67-68,70H2,1-4H3,(H2,69,93)(H2,72,103)(H2,73,108)(H,75,79)(H,76,94)(H,77,104)(H,80,107)(H,83,95)(H,85,105)(H,87,106)(H2,71,84,86)

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InChIKey: QCXCCDYJPYDVBP-UHFFFAOYSA-N

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Reference

PubChem CID: 3059869

CAS: 77368-64-0

COCONUT: CNP0337249.1

Properties Information

Molecule Weight: 1704.8190000000009

TPSA？: 844.2600000000002

MolLogP？: -5.1491000000000415

Number of H-Donors: 32

Number of H-Acceptors: 40

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information