[2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C83H137N11O36 — CID 169003229

IUPAC[2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC(=O)NCCC(=O)N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](OC4[C@@H](CO)O[C@@H](OC5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C83H137N11O36/c1-17-37(6)62(46(119-15)28-54(106)94-27-21-24-45(94)70(120-16)38(7)75(114)85-39(8)63(107)44-22-19-18-20-23-44)92(13)77(116)55(35(2)3)91-76(115)61(36(4)5)93(14)83(118)121-34-53(105)84-26-25-52(104)90-57-65(109)64(108)47(29-95)123-79(57)128-72-49(31-97)125-81(59(67(72)111)88-42(11)102)130-74-51(33-99)126-82(60(69(74)113)89-43(12)103)129-73-50(32-98)124-80(58(68(73)112)87-41(10)101)127-71-48(30-96)122-78(117)56(66(71)110)86-40(9)100/h18-20,22-23,35-39,45-51,55-74,78-82,95-99,107-113,117H,17,21,24-34H2,1-16H3,(H,84,105)(H,85,114)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,115)/t37-,38+,39+,45-,46+,47+,48+,49+,50+,51+,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71?,72?,73?,74?,78?,79-,80-,81-,82-/m0/s1
InChIKeyDFNZNROQZZHNOK-DCUVVKFKSA-N
MW1865.05 g/mol
LogP-8.33
Rot. Bonds43

About [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 169003229) has the molecular formula C83H137N11O36 and a molecular weight of 1865.05 g/mol. Its IUPAC name is [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID169003229
Molecular FormulaC83H137N11O36
Molecular Weight1865.05 g/mol
Exact Mass1863.92
IUPAC Name[2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC(=O)NCCC(=O)N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](OC4[C@@H](CO)O[C@@H](OC5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C83H137N11O36/c1-17-37(6)62(46(119-15)28-54(106)94-27-21-24-45(94)70(120-16)38(7)75(114)85-39(8)63(107)44-22-19-18-20-23-44)92(13)77(116)55(35(2)3)91-76(115)61(36(4)5)93(14)83(118)121-34-53(105)84-26-25-52(104)90-57-65(109)64(108)47(29-95)123-79(57)128-72-49(31-97)125-81(59(67(72)111)88-42(11)102)130-74-51(33-99)126-82(60(69(74)113)89-43(12)103)129-73-50(32-98)124-80(58(68(73)112)87-41(10)101)127-71-48(30-96)122-78(117)56(66(71)110)86-40(9)100/h18-20,22-23,35-39,45-51,55-74,78-82,95-99,107-113,117H,17,21,24-34H2,1-16H3,(H,84,105)(H,85,114)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,115)/t37-,38+,39+,45-,46+,47+,48+,49+,50+,51+,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71?,72?,73?,74?,78?,79-,80-,81-,82-/m0/s1
InChIKeyDFNZNROQZZHNOK-DCUVVKFKSA-N
XLogP-8.33
TPSA667.48 Ų
H-Bond Donors21
H-Bond Acceptors36
Rotatable Bonds43
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.05
LogP ≤ 5-8.33
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1036

Analyze [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate 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

[4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170928073
(2S)-2-[[(2S)-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 172576691
2-sulfanylpropyl N-[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170257553
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 164586546
[2-(aminomethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 174246376
[3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 176706203
[4-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 176752449
[4-(iododisulfanyl)cyclohexyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 168894682
(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 171438095
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(1-sulfanylethyl)amino]butanoyl]amino]butanamide
CID 130428486
(2R)-N-[(2R)-1-[[(3S,4R,5S)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 167121911
(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122639636

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 169003229) is [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC(=O)NCCC(=O)N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](OC4[C@@H](CO)O[C@@H](OC5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)C.
What is the InChIKey of [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is DFNZNROQZZHNOK-DCUVVKFKSA-N. The full InChI is InChI=1S/C83H137N11O36/c1-17-37(6)62(46(119-15)28-54(106)94-27-21-24-45(94)70(120-16)38(7)75(114)85-39(8)63(107)44-22-19-18-20-23-44)92(13)77(116)55(35(2)3)91-76(115)61(36(4)5)93(14)83(118)121-34-53(105)84-26-25-52(104)90-57-65(109)64(108)47(29-95)123-79(57)128-72-49(31-97)125-81(59(67(72)111)88-42(11)102)130-74-51(33-99)126-82(60(69(74)113)89-43(12)103)129-73-50(32-98)124-80(58(68(73)112)87-41(10)101)127-71-48(30-96)122-78(117)56(66(71)110)86-40(9)100/h18-20,22-23,35-39,45-51,55-74,78-82,95-99,107-113,117H,17,21,24-34H2,1-16H3,(H,84,105)(H,85,114)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,115)/t37-,38+,39+,45-,46+,47+,48+,49+,50+,51+,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71?,72?,73?,74?,78?,79-,80-,81-,82-/m0/s1.
What are the key properties of [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
[2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1865.05 g/mol, XLogP of -8.33, 43 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-3-oxopropyl]amino]-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 169003229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).