Molecule ID: 71581028

IUPAC Name: 2-[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethyl [(2R)-2,3-dihexadecoxypropyl] hydrogen phosphate

Description: The molecule is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.

SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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](O)[C@H](O[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O)OCCCCCCCCCCCCCCCC

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

InChI: InChI=1S/C85H157N4O41P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-114-44-50(115-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-118-131(112,113)117-37-34-86-79-58(87-47(3)96)65(103)74(54(41-93)119-79)126-80-59(88-48(4)97)66(104)76(56(43-95)123-80)128-84-73(111)77(64(102)57(125-84)46-116-82-71(109)68(106)61(99)51(38-90)120-82)129-85-78(70(108)63(101)53(40-92)122-85)130-81-60(89-49(5)98)67(105)75(55(42-94)124-81)127-83-72(110)69(107)62(100)52(39-91)121-83/h50-86,90-95,99-111H,6-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,112,113)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73+,74-,75-,76-,77+,78+,79?,80+,81+,82+,83+,84+,85-/m1/s1

Molecular Properties:
- Polar Surface Area: 678.0 Ų
- LogP: -2.4