[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate

C160H169Br2N9O34SSi3 — CID 52918413

About [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate

[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate (PubChem CID 52918413) has the molecular formula C160H169Br2N9O34SSi3 and a molecular weight of 3038.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate
• PubChem CID: 52918413
• Molecular Formula: C160H169Br2N9O34SSi3
• Molecular Weight: 3038.27 g/mol
• Exact Mass: 3033.92
• IUPAC Name: [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O[C@H]5O[C@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](O)[C@H](OCc6ccc(Br)cc6)[C@H]5N=[N+]=[N-])[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OCc4ccc(Br)cc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C160H169Br2N9O34SSi3/c1-102-79-89-117(90-80-102)206-157-147(200-151(179)114-65-39-20-40-66-114)144(187-93-108-57-31-16-32-58-108)138(127(196-157)98-182-105(4)174)203-154-132(168-171-165)141(197-148(176)111-59-33-17-34-60-111)135(129(193-154)101-190-209(160(11,12)13,122-75-49-25-50-76-122)123-77-51-26-52-78-123)205-156-146(199-150(178)113-63-37-19-38-64-113)143(186-92-107-55-29-15-30-56-107)137(126(195-156)97-181-104(3)173)202-153-131(167-170-164)140(184-95-110-83-87-116(162)88-84-110)134(128(192-153)100-189-208(159(8,9)10,120-71-45-23-46-72-120)121-73-47-24-48-74-121)204-155-145(198-149(177)112-61-35-18-36-62-112)142(185-91-106-53-27-14-28-54-106)136(125(194-155)96-180-103(2)172)201-152-130(166-169-163)139(183-94-109-81-85-115(161)86-82-109)133(175)124(191-152)99-188-207(158(5,6)7,118-67-41-21-42-68-118)119-69-43-22-44-70-119/h14-90,124-147,152-157,175H,91-101H2,1-13H3/t124-,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142+,143+,144+,145-,146-,147-,152-,153-,154-,155+,156+,157+/m1/s1
• InChIKey: ZEELGESCTSGCGO-OFOARSPCSA-N
• XLogP: 25.53
• TPSA: 525.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 59
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3038.27
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate (CID 52918413) is [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate is CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](O[C@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O[C@H]5O[C@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](O)[C@H](OCc6ccc(Br)cc6)[C@H]5N=[N+]=[N-])[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OCc4ccc(Br)cc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

The InChIKey is ZEELGESCTSGCGO-OFOARSPCSA-N. The full InChI is InChI=1S/C160H169Br2N9O34SSi3/c1-102-79-89-117(90-80-102)206-157-147(200-151(179)114-65-39-20-40-66-114)144(187-93-108-57-31-16-32-58-108)138(127(196-157)98-182-105(4)174)203-154-132(168-171-165)141(197-148(176)111-59-33-17-34-60-111)135(129(193-154)101-190-209(160(11,12)13,122-75-49-25-50-76-122)123-77-51-26-52-78-123)205-156-146(199-150(178)113-63-37-19-38-64-113)143(186-92-107-55-29-15-30-56-107)137(126(195-156)97-181-104(3)173)202-153-131(167-170-164)140(184-95-110-83-87-116(162)88-84-110)134(128(192-153)100-189-208(159(8,9)10,120-71-45-23-46-72-120)121-73-47-24-48-74-121)204-155-145(198-149(177)112-61-35-18-36-62-112)142(185-91-106-53-27-14-28-54-106)136(125(194-155)96-180-103(2)172)201-152-130(166-169-163)139(183-94-109-81-85-115(161)86-82-109)133(175)124(191-152)99-188-207(158(5,6)7,118-67-41-21-42-68-118)119-69-43-22-44-70-119/h14-90,124-147,152-157,175H,91-101H2,1-13H3/t124-,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142+,143+,144+,145-,146-,147-,152-,153-,154-,155+,156+,157+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate has a molecular weight of 3038.27 g/mol, XLogP of 25.53, 59 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate is sourced from PubChem (CID 52918413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).