(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C60H95N5O80S10 — CID 171122982

IUPAC(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESN[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]5[C@H](O)[C@@H](N)C(O)O[C@@H]5COS(=O)(=O)O)O[C@H]4C(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C(=O)O)=C[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C60H95N5O80S10/c61-14-19(67)29(9(122-51(14)86)2-117-146(87,88)89)129-57-38(142-152(105,106)107)24(72)34(42(137-57)47(78)79)134-53-16(63)21(69)31(11(125-53)4-119-148(93,94)95)131-59-40(144-154(111,112)113)26(74)36(44(139-59)49(82)83)136-55-18(65)23(71)33(13(127-55)6-121-150(99,100)101)132-60-41(145-155(114,115)116)27(75)37(45(140-60)50(84)85)135-54-17(64)22(70)32(12(126-54)5-120-149(96,97)98)130-58-39(143-153(108,109)110)25(73)35(43(138-58)48(80)81)133-52-15(62)20(68)30(10(124-52)3-118-147(90,91)92)128-56-28(141-151(102,103)104)7(66)1-8(123-56)46(76)77/h1,7,9-45,51-60,66-75,86H,2-6,61-65H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,51?,52+,53+,54+,55+,56-,57+,58+,59+,60+/m0/s1
InChIKeyNHOZZMWZJCDZAK-ICUVQYFYSA-N
MW2487.04 g/mol
LogP-23.08
Rot. Bonds48

About (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 171122982) has the molecular formula C60H95N5O80S10 and a molecular weight of 2487.04 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID171122982
Molecular FormulaC60H95N5O80S10
Molecular Weight2487.04 g/mol
Exact Mass2485.07
IUPAC Name(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESN[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]5[C@H](O)[C@@H](N)C(O)O[C@@H]5COS(=O)(=O)O)O[C@H]4C(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C(=O)O)=C[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C60H95N5O80S10/c61-14-19(67)29(9(122-51(14)86)2-117-146(87,88)89)129-57-38(142-152(105,106)107)24(72)34(42(137-57)47(78)79)134-53-16(63)21(69)31(11(125-53)4-119-148(93,94)95)131-59-40(144-154(111,112)113)26(74)36(44(139-59)49(82)83)136-55-18(65)23(71)33(13(127-55)6-121-150(99,100)101)132-60-41(145-155(114,115)116)27(75)37(45(140-60)50(84)85)135-54-17(64)22(70)32(12(126-54)5-120-149(96,97)98)130-58-39(143-153(108,109)110)25(73)35(43(138-58)48(80)81)133-52-15(62)20(68)30(10(124-52)3-118-147(90,91)92)128-56-28(141-151(102,103)104)7(66)1-8(123-56)46(76)77/h1,7,9-45,51-60,66-75,86H,2-6,61-65H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,51?,52+,53+,54+,55+,56-,57+,58+,59+,60+/m0/s1
InChIKeyNHOZZMWZJCDZAK-ICUVQYFYSA-N
XLogP-23.08
TPSA1350.50 Ų
H-Bond Donors31
H-Bond Acceptors70
Rotatable Bonds48
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002487.04
LogP ≤ 5-23.08
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1070

Analyze (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 95562957
(2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 132571258
2-[6-[2-carboxy-6-[6-[2-carboxy-6-[6-[2-carboxy-6-[6-[2-carboxy-6-[6-[2-carboxy-6-[6-[2-carboxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172642692
(2S,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71717309
2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 165386821
(2R,3S,4S)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 131632495
(2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 100956918
(4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16757892
(3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 121353275
(2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 157353973
2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163151590
(2R,3R,4S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 171124488

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 171122982) is (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]5[C@H](O)[C@@H](N)C(O)O[C@@H]5COS(=O)(=O)O)O[C@H]4C(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C(=O)O)=C[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NHOZZMWZJCDZAK-ICUVQYFYSA-N. The full InChI is InChI=1S/C60H95N5O80S10/c61-14-19(67)29(9(122-51(14)86)2-117-146(87,88)89)129-57-38(142-152(105,106)107)24(72)34(42(137-57)47(78)79)134-53-16(63)21(69)31(11(125-53)4-119-148(93,94)95)131-59-40(144-154(111,112)113)26(74)36(44(139-59)49(82)83)136-55-18(65)23(71)33(13(127-55)6-121-150(99,100)101)132-60-41(145-155(114,115)116)27(75)37(45(140-60)50(84)85)135-54-17(64)22(70)32(12(126-54)5-120-149(96,97)98)130-58-39(143-153(108,109)110)25(73)35(43(138-58)48(80)81)133-52-15(62)20(68)30(10(124-52)3-118-147(90,91)92)128-56-28(141-151(102,103)104)7(66)1-8(123-56)46(76)77/h1,7,9-45,51-60,66-75,86H,2-6,61-65H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,51?,52+,53+,54+,55+,56-,57+,58+,59+,60+/m0/s1.
What are the key properties of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 2487.04 g/mol, XLogP of -23.08, 48 rotatable bonds, 31 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 171122982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).