(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid

C55H66Br2N6O20 — CID 121393687

IUPAC(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(COCCCCCCC3(CCCCCCOCc4cn([C@@H]5O[C@@H](C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)nn4)c4cc(Br)ccc4-c4ccc(Br)cc43)nn2)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C55H66Br2N6O20/c1-29(64)76-43-45(78-31(3)66)49(53(70)71)82-51(47(43)80-33(5)68)62-25-37(58-60-62)27-74-21-13-9-7-11-19-55(41-23-35(56)15-17-39(41)40-18-16-36(57)24-42(40)55)20-12-8-10-14-22-75-28-38-26-63(61-59-38)52-48(81-34(6)69)44(77-30(2)65)46(79-32(4)67)50(83-52)54(72)73/h15-18,23-26,43-52H,7-14,19-22,27-28H2,1-6H3,(H,70,71)(H,72,73)/t43-,44+,45-,46+,47+,48-,49-,50+,51-,52-/m1/s1
InChIKeyUZWACKHXONZUOH-IKSVEYBJSA-N
MW1290.96 g/mol
LogP6.55
Rot. Bonds28

About (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid (PubChem CID 121393687) has the molecular formula C55H66Br2N6O20 and a molecular weight of 1290.96 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid
PubChem CID121393687
Molecular FormulaC55H66Br2N6O20
Molecular Weight1290.96 g/mol
Exact Mass1288.27
IUPAC Name(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(COCCCCCCC3(CCCCCCOCc4cn([C@@H]5O[C@@H](C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)nn4)c4cc(Br)ccc4-c4ccc(Br)cc43)nn2)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C55H66Br2N6O20/c1-29(64)76-43-45(78-31(3)66)49(53(70)71)82-51(47(43)80-33(5)68)62-25-37(58-60-62)27-74-21-13-9-7-11-19-55(41-23-35(56)15-17-39(41)40-18-16-36(57)24-42(40)55)20-12-8-10-14-22-75-28-38-26-63(61-59-38)52-48(81-34(6)69)44(77-30(2)65)46(79-32(4)67)50(83-52)54(72)73/h15-18,23-26,43-52H,7-14,19-22,27-28H2,1-6H3,(H,70,71)(H,72,73)/t43-,44+,45-,46+,47+,48-,49-,50+,51-,52-/m1/s1
InChIKeyUZWACKHXONZUOH-IKSVEYBJSA-N
XLogP6.55
TPSA330.74 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.96
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid (CID 121393687) is (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(COCCCCCCC3(CCCCCCOCc4cn([C@@H]5O[C@@H](C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)nn4)c4cc(Br)ccc4-c4ccc(Br)cc43)nn2)O[C@H](C(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid?
The InChIKey is UZWACKHXONZUOH-IKSVEYBJSA-N. The full InChI is InChI=1S/C55H66Br2N6O20/c1-29(64)76-43-45(78-31(3)66)49(53(70)71)82-51(47(43)80-33(5)68)62-25-37(58-60-62)27-74-21-13-9-7-11-19-55(41-23-35(56)15-17-39(41)40-18-16-36(57)24-42(40)55)20-12-8-10-14-22-75-28-38-26-63(61-59-38)52-48(81-34(6)69)44(77-30(2)65)46(79-32(4)67)50(83-52)54(72)73/h15-18,23-26,43-52H,7-14,19-22,27-28H2,1-6H3,(H,70,71)(H,72,73)/t43-,44+,45-,46+,47+,48-,49-,50+,51-,52-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid has a molecular weight of 1290.96 g/mol, XLogP of 6.55, 28 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[6-[2,7-dibromo-9-[6-[[1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-carboxyoxan-2-yl]triazol-4-yl]methoxy]hexyl]fluoren-9-yl]hexoxymethyl]triazol-1-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 121393687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).