Molecule ID: 91972191

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3-hydroxy-5-phosphonooxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-).

SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)(O)O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)O

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

InChI: InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1

Molecular Properties:
- Polar Surface Area: 1190.0 Ų
- LogP: 8.4