(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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

C143H257N2O71P3 — CID 134820437

IUPAC(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[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
InChIInChI=1S/C143H257N2O71P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(161)198-86(66-60-54-48-42-35-29-23-17-11-5)72-102(163)203-127-104(145-98(159)71-85(65-59-53-47-41-34-28-22-16-10-4)197-99(160)67-61-55-49-43-36-30-24-18-12-6)133(195-81-95-107(166)126(202-101(162)70-84(151)64-58-52-46-40-33-27-21-15-9-3)103(134(200-95)216-219(190,191)192)144-97(158)69-83(150)63-57-51-45-39-32-26-20-14-8-2)201-96(125(127)214-217(184,185)186)82-196-142(140(180)181)74-93(211-143(141(182)183)73-87(152)105(164)121(212-143)88(153)75-146)124(123(213-142)90(155)77-148)207-139-118(177)129(131(215-218(187,188)189)122(206-139)89(154)76-147)209-138-117(176)128(208-137-115(174)108(167)106(165)94(78-149)199-137)116(175)120(205-138)92(157)80-193-135-113(172)109(168)111(170)119(204-135)91(156)79-194-136-114(173)110(169)112(171)130(210-136)132(178)179/h83-96,103-131,133-139,146-157,164-177H,7-82H2,1-6H3,(H,144,158)(H,145,159)(H,178,179)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)(H2,190,191,192)/t83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,103-,104-,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-,133-,134-,135+,136+,137-,138+,139-,142-,143-/m1/s1
InChIKeyGUNRHXMLFRYHFF-CEUXQSLOSA-N
MW3233.49 g/mol
LogP3.35
Rot. Bonds114

About (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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 (PubChem CID 134820437) has the molecular formula C143H257N2O71P3 and a molecular weight of 3233.49 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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.

Molecular Properties

Compound Name(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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
PubChem CID134820437
Molecular FormulaC143H257N2O71P3
Molecular Weight3233.49 g/mol
Exact Mass3231.58
IUPAC Name(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[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
InChIInChI=1S/C143H257N2O71P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(161)198-86(66-60-54-48-42-35-29-23-17-11-5)72-102(163)203-127-104(145-98(159)71-85(65-59-53-47-41-34-28-22-16-10-4)197-99(160)67-61-55-49-43-36-30-24-18-12-6)133(195-81-95-107(166)126(202-101(162)70-84(151)64-58-52-46-40-33-27-21-15-9-3)103(134(200-95)216-219(190,191)192)144-97(158)69-83(150)63-57-51-45-39-32-26-20-14-8-2)201-96(125(127)214-217(184,185)186)82-196-142(140(180)181)74-93(211-143(141(182)183)73-87(152)105(164)121(212-143)88(153)75-146)124(123(213-142)90(155)77-148)207-139-118(177)129(131(215-218(187,188)189)122(206-139)89(154)76-147)209-138-117(176)128(208-137-115(174)108(167)106(165)94(78-149)199-137)116(175)120(205-138)92(157)80-193-135-113(172)109(168)111(170)119(204-135)91(156)79-194-136-114(173)110(169)112(171)130(210-136)132(178)179/h83-96,103-131,133-139,146-157,164-177H,7-82H2,1-6H3,(H,144,158)(H,145,159)(H,178,179)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)(H2,190,191,192)/t83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,103-,104-,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-,133-,134-,135+,136+,137-,138+,139-,142-,143-/m1/s1
InChIKeyGUNRHXMLFRYHFF-CEUXQSLOSA-N
XLogP3.35
TPSA1158.47 Ų
H-Bond Donors37
H-Bond Acceptors62
Rotatable Bonds114
Heavy Atoms219
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003233.49
LogP ≤ 53.35
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1062

Analyze (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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?
The IUPAC name of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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 (CID 134820437) is (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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.
What is the SMILES notation for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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?
The canonical SMILES for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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 is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[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.
What is the InChIKey of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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?
The InChIKey is GUNRHXMLFRYHFF-CEUXQSLOSA-N. The full InChI is InChI=1S/C143H257N2O71P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(161)198-86(66-60-54-48-42-35-29-23-17-11-5)72-102(163)203-127-104(145-98(159)71-85(65-59-53-47-41-34-28-22-16-10-4)197-99(160)67-61-55-49-43-36-30-24-18-12-6)133(195-81-95-107(166)126(202-101(162)70-84(151)64-58-52-46-40-33-27-21-15-9-3)103(134(200-95)216-219(190,191)192)144-97(158)69-83(150)63-57-51-45-39-32-26-20-14-8-2)201-96(125(127)214-217(184,185)186)82-196-142(140(180)181)74-93(211-143(141(182)183)73-87(152)105(164)121(212-143)88(153)75-146)124(123(213-142)90(155)77-148)207-139-118(177)129(131(215-218(187,188)189)122(206-139)89(154)76-147)209-138-117(176)128(208-137-115(174)108(167)106(165)94(78-149)199-137)116(175)120(205-138)92(157)80-193-135-113(172)109(168)111(170)119(204-135)91(156)79-194-136-114(173)110(169)112(171)130(210-136)132(178)179/h83-96,103-131,133-139,146-157,164-177H,7-82H2,1-6H3,(H,144,158)(H,145,159)(H,178,179)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)(H2,190,191,192)/t83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,103-,104-,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-,133-,134-,135+,136+,137-,138+,139-,142-,143-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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?
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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 has a molecular weight of 3233.49 g/mol, XLogP of 3.35, 114 rotatable bonds, 37 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-5-[(2S,3S,4R,5R,6R)-4-[(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-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 is sourced from PubChem (CID 134820437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).