(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C129H213N7O45 — CID 167696545

IUPAC(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)CCCNC(=O)CCC(=O)CCCN(CCCC(=O)CCC(=O)NCCCC(=O)C2CC(CC)[C@@H](O[C@@H]3CC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3NC(C)=O)C2)CCCC(=O)CCC(=O)NCCCC(=O)C2CC(CC)[C@@H](O[C@@H]3CC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1CC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C129H213N7O45/c1-10-76-58-79(61-91(118(76)170-88-52-67(4)106(152)115(161)109(88)155)176-127-103(133-70(7)140)121(112(158)97(64-137)179-127)173-94(124(164)165)55-73-28-16-13-17-29-73)85(146)37-22-46-130-100(149)43-40-82(143)34-25-49-136(50-26-35-83(144)41-44-101(150)131-47-23-38-86(147)80-59-77(11-2)119(171-89-53-68(5)107(153)116(162)110(89)156)92(62-80)177-128-104(134-71(8)141)122(113(159)98(65-138)180-128)174-95(125(166)167)56-74-30-18-14-19-31-74)51-27-36-84(145)42-45-102(151)132-48-24-39-87(148)81-60-78(12-3)120(172-90-54-69(6)108(154)117(163)111(90)157)93(63-81)178-129-105(135-72(9)142)123(114(160)99(66-139)181-129)175-96(126(168)169)57-75-32-20-15-21-33-75/h67-69,73-81,88-99,103-123,127-129,137-139,152-163H,10-66H2,1-9H3,(H,130,149)(H,131,150)(H,132,151)(H,133,140)(H,134,141)(H,135,142)(H,164,165)(H,166,167)(H,168,169)/t67?,68?,69?,76?,77?,78?,79?,80?,81?,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99+,103?,104?,105?,106-,107-,108-,109?,110?,111?,112+,113+,114+,115+,116+,117+,118-,119-,120-,121?,122?,123?,127-,128-,129-/m1/s1
InChIKeyXSVTXBLBYPWACW-ONLZULAPSA-N
MW2582.13 g/mol
LogP3.34
Rot. Bonds72

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 167696545) has the molecular formula C129H213N7O45 and a molecular weight of 2582.13 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID167696545
Molecular FormulaC129H213N7O45
Molecular Weight2582.13 g/mol
Exact Mass2580.46
IUPAC Name(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)CCCNC(=O)CCC(=O)CCCN(CCCC(=O)CCC(=O)NCCCC(=O)C2CC(CC)[C@@H](O[C@@H]3CC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3NC(C)=O)C2)CCCC(=O)CCC(=O)NCCCC(=O)C2CC(CC)[C@@H](O[C@@H]3CC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1CC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C129H213N7O45/c1-10-76-58-79(61-91(118(76)170-88-52-67(4)106(152)115(161)109(88)155)176-127-103(133-70(7)140)121(112(158)97(64-137)179-127)173-94(124(164)165)55-73-28-16-13-17-29-73)85(146)37-22-46-130-100(149)43-40-82(143)34-25-49-136(50-26-35-83(144)41-44-101(150)131-47-23-38-86(147)80-59-77(11-2)119(171-89-53-68(5)107(153)116(162)110(89)156)92(62-80)177-128-104(134-71(8)141)122(113(159)98(65-138)180-128)174-95(125(166)167)56-74-30-18-14-19-31-74)51-27-36-84(145)42-45-102(151)132-48-24-39-87(148)81-60-78(12-3)120(172-90-54-69(6)108(154)117(163)111(90)157)93(63-81)178-129-105(135-72(9)142)123(114(160)99(66-139)181-129)175-96(126(168)169)57-75-32-20-15-21-33-75/h67-69,73-81,88-99,103-123,127-129,137-139,152-163H,10-66H2,1-9H3,(H,130,149)(H,131,150)(H,132,151)(H,133,140)(H,134,141)(H,135,142)(H,164,165)(H,166,167)(H,168,169)/t67?,68?,69?,76?,77?,78?,79?,80?,81?,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99+,103?,104?,105?,106-,107-,108-,109?,110?,111?,112+,113+,114+,115+,116+,117+,118-,119-,120-,121?,122?,123?,127-,128-,129-/m1/s1
InChIKeyXSVTXBLBYPWACW-ONLZULAPSA-N
XLogP3.34
TPSA806.37 Ų
H-Bond Donors24
H-Bond Acceptors43
Rotatable Bonds72
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002582.13
LogP ≤ 53.34
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 159010330
5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 163732919
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane
CID 162252153
(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide
CID 158009056
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 164999734
(2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 161404591
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 157263774
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-pentanoyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-pentanoyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 157162085
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide
CID 157386367
(2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 167547256
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 159849626
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,2R)-3-ethyl-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 165001663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 167696545) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCNC(=O)CCC(=O)CCCN(CCCC(=O)CCC(=O)NCCCC(=O)C2CC(CC)[C@@H](O[C@@H]3CC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3NC(C)=O)C2)CCCC(=O)CCC(=O)NCCCC(=O)C2CC(CC)[C@@H](O[C@@H]3CC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3NC(C)=O)C2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1CC(C)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is XSVTXBLBYPWACW-ONLZULAPSA-N. The full InChI is InChI=1S/C129H213N7O45/c1-10-76-58-79(61-91(118(76)170-88-52-67(4)106(152)115(161)109(88)155)176-127-103(133-70(7)140)121(112(158)97(64-137)179-127)173-94(124(164)165)55-73-28-16-13-17-29-73)85(146)37-22-46-130-100(149)43-40-82(143)34-25-49-136(50-26-35-83(144)41-44-101(150)131-47-23-38-86(147)80-59-77(11-2)119(171-89-53-68(5)107(153)116(162)110(89)156)92(62-80)177-128-104(134-71(8)141)122(113(159)98(65-138)180-128)174-95(125(166)167)56-74-30-18-14-19-31-74)51-27-36-84(145)42-45-102(151)132-48-24-39-87(148)81-60-78(12-3)120(172-90-54-69(6)108(154)117(163)111(90)157)93(63-81)178-129-105(135-72(9)142)123(114(160)99(66-139)181-129)175-96(126(168)169)57-75-32-20-15-21-33-75/h67-69,73-81,88-99,103-123,127-129,137-139,152-163H,10-66H2,1-9H3,(H,130,149)(H,131,150)(H,132,151)(H,133,140)(H,134,141)(H,135,142)(H,164,165)(H,166,167)(H,168,169)/t67?,68?,69?,76?,77?,78?,79?,80?,81?,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99+,103?,104?,105?,106-,107-,108-,109?,110?,111?,112+,113+,114+,115+,116+,117+,118-,119-,120-,121?,122?,123?,127-,128-,129-/m1/s1.
What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 2582.13 g/mol, XLogP of 3.34, 72 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[7-[bis[7-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]-4-oxobutyl]amino]-4,7-dioxoheptyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 167696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).