Molecule ID: 135857547

IUPAC Name: [(3S)-1-[[(4S)-6-[[(4S)-6-[[(2R,3R,4S,5R,6R)-2-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-acetamido-6-oxohexyl]amino]-4-azaniumyl-6-oxohexyl]amino]-6-azaniumyl-1-oxohexan-3-yl]azanium

Description: The molecule is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin D(5+). It is a conjugate acid of a Nbeta-acetylstreptothricin D.

SMILES: CC(O)=N[C@@H](CCCN=C(O)C[C@@H]([NH3+])CCCN=C(O)C[C@@H]([NH3+])CCC[NH3+])CC(O)=N[C@@H]1[C@H](O)[C@@H](OC(=[NH2+])O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2[C@H](O)CN=C(O)[C@H]2N1

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#C][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][=Branch1][C][=NH2+1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][=N][N][C][=N][C@@H1][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O]

InChI: InChI=1S/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/p+4/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 389.0 Ų
- LogP: -7.6