2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C77H129N13O42 — CID 10796655

IUPAC2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H](C)O)C(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C77H129N13O42/c1-24(2)43(83-70(120)47(87-69(119)45(27(5)97)85-66(116)42(78)25(3)95)29(7)124-75-51(82-33(11)101)63(132-77-61(113)59(111)54(106)38(21-93)129-77)56(108)40(130-75)23-123-73-49(80-31(9)99)57(109)52(104)36(19-91)126-73)68(118)86-46(28(6)98)71(121)89-16-12-15-35(89)65(115)88-48(72(122)90-17-13-14-34(90)64(114)84-44(26(4)96)67(117)79-18-41(102)103)30(8)125-74-50(81-32(10)100)62(55(107)39(22-94)127-74)131-76-60(112)58(110)53(105)37(20-92)128-76/h24-30,34-40,42-63,73-77,91-98,104-113H,12-23,78H2,1-11H3,(H,79,117)(H,80,99)(H,81,100)(H,82,101)(H,83,120)(H,84,114)(H,85,116)(H,86,118)(H,87,119)(H,88,115)(H,102,103)/t25-,26-,27-,28-,29-,30-,34+,35+,36-,37-,38-,39-,40-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56+,57?,58+,59+,60-,61-,62-,63-,73-,74+,75+,76+,77+/m1/s1
InChIKeyPYYKMEJLOXLHQX-LHGLBRQHSA-N
MW1908.93 g/mol
LogP-18.10
Rot. Bonds42

About 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 10796655) has the molecular formula C77H129N13O42 and a molecular weight of 1908.93 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID10796655
Molecular FormulaC77H129N13O42
Molecular Weight1908.93 g/mol
Exact Mass1907.84
IUPAC Name2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H](C)O)C(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C77H129N13O42/c1-24(2)43(83-70(120)47(87-69(119)45(27(5)97)85-66(116)42(78)25(3)95)29(7)124-75-51(82-33(11)101)63(132-77-61(113)59(111)54(106)38(21-93)129-77)56(108)40(130-75)23-123-73-49(80-31(9)99)57(109)52(104)36(19-91)126-73)68(118)86-46(28(6)98)71(121)89-16-12-15-35(89)65(115)88-48(72(122)90-17-13-14-34(90)64(114)84-44(26(4)96)67(117)79-18-41(102)103)30(8)125-74-50(81-32(10)100)62(55(107)39(22-94)127-74)131-76-60(112)58(110)53(105)37(20-92)128-76/h24-30,34-40,42-63,73-77,91-98,104-113H,12-23,78H2,1-11H3,(H,79,117)(H,80,99)(H,81,100)(H,82,101)(H,83,120)(H,84,114)(H,85,116)(H,86,118)(H,87,119)(H,88,115)(H,102,103)/t25-,26-,27-,28-,29-,30-,34+,35+,36-,37-,38-,39-,40-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56+,57?,58+,59+,60-,61-,62-,63-,73-,74+,75+,76+,77+/m1/s1
InChIKeyPYYKMEJLOXLHQX-LHGLBRQHSA-N
XLogP-18.10
TPSA851.38 Ų
H-Bond Donors30
H-Bond Acceptors42
Rotatable Bonds42
Heavy Atoms132
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.93
LogP ≤ 5-18.10
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1042

Analyze 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 10796655) is 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H](C)O)C(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is PYYKMEJLOXLHQX-LHGLBRQHSA-N. The full InChI is InChI=1S/C77H129N13O42/c1-24(2)43(83-70(120)47(87-69(119)45(27(5)97)85-66(116)42(78)25(3)95)29(7)124-75-51(82-33(11)101)63(132-77-61(113)59(111)54(106)38(21-93)129-77)56(108)40(130-75)23-123-73-49(80-31(9)99)57(109)52(104)36(19-91)126-73)68(118)86-46(28(6)98)71(121)89-16-12-15-35(89)65(115)88-48(72(122)90-17-13-14-34(90)64(114)84-44(26(4)96)67(117)79-18-41(102)103)30(8)125-74-50(81-32(10)100)62(55(107)39(22-94)127-74)131-76-60(112)58(110)53(105)37(20-92)128-76/h24-30,34-40,42-63,73-77,91-98,104-113H,12-23,78H2,1-11H3,(H,79,117)(H,80,99)(H,81,100)(H,82,101)(H,83,120)(H,84,114)(H,85,116)(H,86,118)(H,87,119)(H,88,115)(H,102,103)/t25-,26-,27-,28-,29-,30-,34+,35+,36-,37-,38-,39-,40-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56+,57?,58+,59+,60-,61-,62-,63-,73-,74+,75+,76+,77+/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 1908.93 g/mol, XLogP of -18.10, 42 rotatable bonds, 30 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 10796655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).