benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C115H105NO27 — CID 86602949

IUPACbenzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3C(COCc4ccccc4)O[C@H](O[C@@H]4[C@@H](COCc5ccccc5)N(C(=O)OCc5ccccc5)C[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C115H105NO27/c117-105(83-52-26-7-27-53-83)130-75-93-97(136-107(119)85-56-30-9-31-57-85)100(137-108(120)86-58-32-10-33-59-86)103(139-110(122)88-62-36-12-37-63-88)114(134-93)143-98-94(76-131-106(118)84-54-28-8-29-55-84)135-113(104(140-111(123)89-64-38-13-39-65-89)101(98)138-109(121)87-60-34-11-35-61-87)142-96-92(74-126-68-78-42-16-2-17-43-78)133-112(102(129-71-81-48-22-5-23-49-81)99(96)128-70-80-46-20-4-21-47-80)141-95-90(73-125-67-77-40-14-1-15-41-77)116(115(124)132-72-82-50-24-6-25-51-82)66-91(95)127-69-79-44-18-3-19-45-79/h1-65,90-104,112-114H,66-76H2/t90-,91-,92?,93-,94-,95-,96+,97-,98-,99+,100+,101+,102-,103-,104-,112-,113+,114+/m1/s1
InChIKeyLBABMNKUIDJEPL-PTRAMPMUSA-N
MW1933.08 g/mol
LogP17.37
Rot. Bonds41

About benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86602949) has the molecular formula C115H105NO27 and a molecular weight of 1933.08 g/mol. Its IUPAC name is benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID86602949
Molecular FormulaC115H105NO27
Molecular Weight1933.08 g/mol
Exact Mass1931.69
IUPAC Namebenzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3C(COCc4ccccc4)O[C@H](O[C@@H]4[C@@H](COCc5ccccc5)N(C(=O)OCc5ccccc5)C[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C115H105NO27/c117-105(83-52-26-7-27-53-83)130-75-93-97(136-107(119)85-56-30-9-31-57-85)100(137-108(120)86-58-32-10-33-59-86)103(139-110(122)88-62-36-12-37-63-88)114(134-93)143-98-94(76-131-106(118)84-54-28-8-29-55-84)135-113(104(140-111(123)89-64-38-13-39-65-89)101(98)138-109(121)87-60-34-11-35-61-87)142-96-92(74-126-68-78-42-16-2-17-43-78)133-112(102(129-71-81-48-22-5-23-49-81)99(96)128-70-80-46-20-4-21-47-80)141-95-90(73-125-67-77-40-14-1-15-41-77)116(115(124)132-72-82-50-24-6-25-51-82)66-91(95)127-69-79-44-18-3-19-45-79/h1-65,90-104,112-114H,66-76H2/t90-,91-,92?,93-,94-,95-,96+,97-,98-,99+,100+,101+,102-,103-,104-,112-,113+,114+/m1/s1
InChIKeyLBABMNKUIDJEPL-PTRAMPMUSA-N
XLogP17.37
TPSA315.17 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds41
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001933.08
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 86602949) is benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3C(COCc4ccccc4)O[C@H](O[C@@H]4[C@@H](COCc5ccccc5)N(C(=O)OCc5ccccc5)C[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LBABMNKUIDJEPL-PTRAMPMUSA-N. The full InChI is InChI=1S/C115H105NO27/c117-105(83-52-26-7-27-53-83)130-75-93-97(136-107(119)85-56-30-9-31-57-85)100(137-108(120)86-58-32-10-33-59-86)103(139-110(122)88-62-36-12-37-63-88)114(134-93)143-98-94(76-131-106(118)84-54-28-8-29-55-84)135-113(104(140-111(123)89-64-38-13-39-65-89)101(98)138-109(121)87-60-34-11-35-61-87)142-96-92(74-126-68-78-42-16-2-17-43-78)133-112(102(129-71-81-48-22-5-23-49-81)99(96)128-70-80-46-20-4-21-47-80)141-95-90(73-125-67-77-40-14-1-15-41-77)116(115(124)132-72-82-50-24-6-25-51-82)66-91(95)127-69-79-44-18-3-19-45-79/h1-65,90-104,112-114H,66-76H2/t90-,91-,92?,93-,94-,95-,96+,97-,98-,99+,100+,101+,102-,103-,104-,112-,113+,114+/m1/s1.
What are the key properties of benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 1933.08 g/mol, XLogP of 17.37, 41 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86602949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).