(3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C53H89N5O77S12 — CID 137334127

About (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

(3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 137334127) has the molecular formula C53H89N5O77S12 and a molecular weight of 2413.06 g/mol. Its IUPAC name is (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 137334127
• Molecular Formula: C53H89N5O77S12
• Molecular Weight: 2413.06 g/mol
• Exact Mass: 2410.99
• IUPAC Name: (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: NCCCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]5OC(C(=O)O)[C@@H](O[C@H]6O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]7O[C@@H](C(=O)O)[C@@H](O[C@H]8O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]8NS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6NS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C53H89N5O77S12/c54-4-2-1-3-5-112-50-34(132-144(100,101)102)23(64)30(38(128-50)42(68)69)125-47-15(56-137(79,80)81)20(61)27(11(118-47)7-114-141(91,92)93)122-52-36(134-146(106,107)108)25(66)32(40(130-52)44(72)73)127-49-17(58-139(85,86)87)22(63)29(13(120-49)9-116-143(97,98)99)123-53-37(135-147(109,110)111)26(67)33(41(131-53)45(74)75)126-48-16(57-138(82,83)84)21(62)28(12(119-48)8-115-142(94,95)96)121-51-35(133-145(103,104)105)24(65)31(39(129-51)43(70)71)124-46-14(55-136(76,77)78)19(60)18(59)10(117-46)6-113-140(88,89)90/h10-41,46-53,55-67H,1-9,54H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)/t10-,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?,46-,47-,48-,49-,50-,51-,52-,53-/m1/s1
• InChIKey: OBJMLGONAJRWDD-GTRMUXOKSA-N
• XLogP: -20.71
• TPSA: 1279.37 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 62
• Rotatable Bonds: 52
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.06
LogP ≤ 5	-20.71
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 137334127) is (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is NCCCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]5OC(C(=O)O)[C@@H](O[C@H]6O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]7O[C@@H](C(=O)O)[C@@H](O[C@H]8O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]8NS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6NS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is OBJMLGONAJRWDD-GTRMUXOKSA-N. The full InChI is InChI=1S/C53H89N5O77S12/c54-4-2-1-3-5-112-50-34(132-144(100,101)102)23(64)30(38(128-50)42(68)69)125-47-15(56-137(79,80)81)20(61)27(11(118-47)7-114-141(91,92)93)122-52-36(134-146(106,107)108)25(66)32(40(130-52)44(72)73)127-49-17(58-139(85,86)87)22(63)29(13(120-49)9-116-143(97,98)99)123-53-37(135-147(109,110)111)26(67)33(41(131-53)45(74)75)126-48-16(57-138(82,83)84)21(62)28(12(119-48)8-115-142(94,95)96)121-51-35(133-145(103,104)105)24(65)31(39(129-51)43(70)71)124-46-14(55-136(76,77)78)19(60)18(59)10(117-46)6-113-140(88,89)90/h10-41,46-53,55-67H,1-9,54H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)/t10-,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?,46-,47-,48-,49-,50-,51-,52-,53-/m1/s1.

What are the key properties of (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

(3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 2413.06 g/mol, XLogP of -20.71, 52 rotatable bonds, 30 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 137334127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).