methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate

C181H184N12O47 — CID 71464467

IUPACmethyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O[C@@H]4O[C@@H](C(=O)OC)[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](O[C@@H]6O[C@@H](C(=O)OC)[C@@H](O[C@H]7O[C@H](COCc8ccccc8)[C@@H](O)[C@H](OCc8ccccc8)[C@H]7N=[N+]=[N-])[C@H](OCc7ccccc7)[C@H]6OC(=O)c6ccccc6)[C@H](OCc6ccccc6)[C@H]5N=[N+]=[N-])[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C181H184N12O47/c1-203-170(199)158-154(150(217-105-125-79-43-15-44-80-125)162(226-166(195)129-87-51-19-52-88-129)178(237-158)221-110-133(212-100-120-69-33-10-34-70-120)109-207-95-115-59-23-5-24-60-115)234-175-139(187-191-183)147(214-102-122-73-37-12-38-74-122)143(135(223-175)112-209-97-117-63-27-7-28-64-117)231-180-164(228-168(197)131-91-55-21-56-92-131)152(219-107-127-83-47-17-48-84-127)156(160(239-180)172(201)205-3)236-177-141(189-193-185)149(216-104-124-77-41-14-42-78-124)145(137(225-177)114-211-99-119-67-31-9-32-68-119)232-181-165(229-169(198)132-93-57-22-58-94-132)153(220-108-128-85-49-18-50-86-128)157(161(240-181)173(202)206-4)235-176-140(188-192-184)148(215-103-123-75-39-13-40-76-123)144(136(224-176)113-210-98-118-65-29-8-30-66-118)230-179-163(227-167(196)130-89-53-20-54-90-130)151(218-106-126-81-45-16-46-82-126)155(159(238-179)171(200)204-2)233-174-138(186-190-182)146(213-101-121-71-35-11-36-72-121)142(194)134(222-174)111-208-96-116-61-25-6-26-62-116/h5-94,133-165,174-181,194H,95-114H2,1-4H3/t133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150+,151+,152+,153+,154+,155+,156+,157+,158-,159-,160-,161-,162-,163-,164-,165-,174-,175-,176-,177-,178-,179-,180-,181-/m1/s1
InChIKeyVPIXKXZJCAEASO-SDZAQFOJSA-N
MW3279.50 g/mol
LogP25.52
Rot. Bonds80

About methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 71464467) has the molecular formula C181H184N12O47 and a molecular weight of 3279.50 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate
PubChem CID71464467
Molecular FormulaC181H184N12O47
Molecular Weight3279.50 g/mol
Exact Mass3277.24
IUPAC Namemethyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O[C@@H]4O[C@@H](C(=O)OC)[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](O[C@@H]6O[C@@H](C(=O)OC)[C@@H](O[C@H]7O[C@H](COCc8ccccc8)[C@@H](O)[C@H](OCc8ccccc8)[C@H]7N=[N+]=[N-])[C@H](OCc7ccccc7)[C@H]6OC(=O)c6ccccc6)[C@H](OCc6ccccc6)[C@H]5N=[N+]=[N-])[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C181H184N12O47/c1-203-170(199)158-154(150(217-105-125-79-43-15-44-80-125)162(226-166(195)129-87-51-19-52-88-129)178(237-158)221-110-133(212-100-120-69-33-10-34-70-120)109-207-95-115-59-23-5-24-60-115)234-175-139(187-191-183)147(214-102-122-73-37-12-38-74-122)143(135(223-175)112-209-97-117-63-27-7-28-64-117)231-180-164(228-168(197)131-91-55-21-56-92-131)152(219-107-127-83-47-17-48-84-127)156(160(239-180)172(201)205-3)236-177-141(189-193-185)149(216-104-124-77-41-14-42-78-124)145(137(225-177)114-211-99-119-67-31-9-32-68-119)232-181-165(229-169(198)132-93-57-22-58-94-132)153(220-108-128-85-49-18-50-86-128)157(161(240-181)173(202)206-4)235-176-140(188-192-184)148(215-103-123-75-39-13-40-76-123)144(136(224-176)113-210-98-118-65-29-8-30-66-118)230-179-163(227-167(196)130-89-53-20-54-90-130)151(218-106-126-81-45-16-46-82-126)155(159(238-179)171(200)204-2)233-174-138(186-190-182)146(213-101-121-71-35-11-36-72-121)142(194)134(222-174)111-208-96-116-61-25-6-26-62-116/h5-94,133-165,174-181,194H,95-114H2,1-4H3/t133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150+,151+,152+,153+,154+,155+,156+,157+,158-,159-,160-,161-,162-,163-,164-,165-,174-,175-,176-,177-,178-,179-,180-,181-/m1/s1
InChIKeyVPIXKXZJCAEASO-SDZAQFOJSA-N
XLogP25.52
TPSA702.57 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds80
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003279.50
LogP ≤ 525.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Analyze methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate (CID 71464467) is methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](OC[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O[C@@H]4O[C@@H](C(=O)OC)[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](O[C@@H]6O[C@@H](C(=O)OC)[C@@H](O[C@H]7O[C@H](COCc8ccccc8)[C@@H](O)[C@H](OCc8ccccc8)[C@H]7N=[N+]=[N-])[C@H](OCc7ccccc7)[C@H]6OC(=O)c6ccccc6)[C@H](OCc6ccccc6)[C@H]5N=[N+]=[N-])[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is VPIXKXZJCAEASO-SDZAQFOJSA-N. The full InChI is InChI=1S/C181H184N12O47/c1-203-170(199)158-154(150(217-105-125-79-43-15-44-80-125)162(226-166(195)129-87-51-19-52-88-129)178(237-158)221-110-133(212-100-120-69-33-10-34-70-120)109-207-95-115-59-23-5-24-60-115)234-175-139(187-191-183)147(214-102-122-73-37-12-38-74-122)143(135(223-175)112-209-97-117-63-27-7-28-64-117)231-180-164(228-168(197)131-91-55-21-56-92-131)152(219-107-127-83-47-17-48-84-127)156(160(239-180)172(201)205-3)236-177-141(189-193-185)149(216-104-124-77-41-14-42-78-124)145(137(225-177)114-211-99-119-67-31-9-32-68-119)232-181-165(229-169(198)132-93-57-22-58-94-132)153(220-108-128-85-49-18-50-86-128)157(161(240-181)173(202)206-4)235-176-140(188-192-184)148(215-103-123-75-39-13-40-76-123)144(136(224-176)113-210-98-118-65-29-8-30-66-118)230-179-163(227-167(196)130-89-53-20-54-90-130)151(218-106-126-81-45-16-46-82-126)155(159(238-179)171(200)204-2)233-174-138(186-190-182)146(213-101-121-71-35-11-36-72-121)142(194)134(222-174)111-208-96-116-61-25-6-26-62-116/h5-94,133-165,174-181,194H,95-114H2,1-4H3/t133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150+,151+,152+,153+,154+,155+,156+,157+,158-,159-,160-,161-,162-,163-,164-,165-,174-,175-,176-,177-,178-,179-,180-,181-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 3279.50 g/mol, XLogP of 25.52, 80 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-benzoyloxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(2R)-2,3-bis(phenylmethoxy)propoxy]-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 71464467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).