Molecule ID: 11658230

IUPAC Name: N-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a triterpenoid saponin isolated from the sponge Melophlus sarasinorum and has been shown to exhibit antimicrobial activity. It has a role as an antimicrobial agent and a marine metabolite. It is an amino pentasaccharide, a triterpenoid saponin and a tetracyclic triterpenoid.

SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@@H]3CC[C@H]([C@H](C)CC(=O)CC(C)(C)O)[C@@]3(C)CC5)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch2][#C][O][C@@H1][C][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C][C][C@][Branch1][C][C][C][=C][Branch1][=N][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][Branch1][C][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][C@H1][Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=Branch1][O]

InChI: InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1

Molecular Properties:
- Polar Surface Area: 451.0 Ų
- LogP: -3.1