Chondroitin Sulfate Calcium

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₇₀H₉₇N₅O₇₁S₅-₁₀

Molecular Weight

2304.8 g/mol

InChI Key

PNOCSDIJELBTOO-BHQNPOKRSA-D

1 2D Structure

Chondroitin Sulfate Calcium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,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-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

2.1.2 InChI

InChI=1S/C70H107N5O71S5/c1-11(81)71-21-42(37(142-147(108,109)110)16(6-76)123-61(21)107)128-67-33(93)28(88)47(52(138-67)57(99)100)133-63-23(73-13(3)83)44(39(18(8-78)125-63)144-149(114,115)116)130-69-35(95)30(90)49(54(140-69)59(103)104)135-65-25(75-15(5)85)46(41(20(10-80)127-65)146-151(120,121)122)132-70-36(96)31(91)50(55(141-70)60(105)106)136-64-24(74-14(4)84)45(40(19(9-79)126-64)145-150(117,118)119)131-68-34(94)29(89)48(53(139-68)58(101)102)134-62-22(72-12(2)82)43(38(17(7-77)124-62)143-148(111,112)113)129-66-32(92)26(86)27(87)51(137-66)56(97)98/h16-55,61-70,76-80,86-96,107H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)/p-10/t16-,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-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-/m1/s1

2.1.3 InChI Key

PNOCSDIJELBTOO-BHQNPOKRSA-D

2.1.4 Canonical SMILES

CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])OC3C(C(C(C(O3)CO)OS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC5C(C(C(C(O5)CO)OS(=O)(=O)[O-])OC6C(C(C(C(O6)C(=O)[O-])OC7C(C(C(C(O7)CO)OS(=O)(=O)[O-])OC8C(C(C(C(O8)C(=O)[O-])OC9C(C(C(C(O9)CO)OS(=O)(=O)[O-])OC1C(C(C(C(O1)C(=O)[O-])O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O

2.1.5 Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)OS(=O)(=O)[O-])O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)OS(=O)(=O)[O-])O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)OS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O

2.2 Create Date

2011-11-09

3 Chemical and Physical Properties

Molecular Formula	C₇₀H₉₇N₅O₇₁S₅-₁₀
Molecular Weight	2304.8 g/mol
XLogP3	-19.7
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	71
Rotatable Bond Count	33
Exact Mass	2303.2736920 g/mol
Monoisotopic Mass	2303.2736920 g/mol
Topological Polar Surface Area	1240 Å²
Heavy Atom Count	151
Formal Charge	-10
Complexity	5220
Isotope Atom Count	0
Defined Atom Stereocenter Count	50
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1