benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C107H141N2O29PSi — CID 91532692

About benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 91532692) has the molecular formula C107H141N2O29PSi and a molecular weight of 1978.35 g/mol. Its IUPAC name is benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
• PubChem CID: 91532692
• Molecular Formula: C107H141N2O29PSi
• Molecular Weight: 1978.35 g/mol
• Exact Mass: 1976.91
• IUPAC Name: benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
• SMILES: CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(NC(=O)C[C@@H](CC)OC(=O)CC)[C@@H](OC(=O)C[C@@H](CC)OCc3ccccc3)[C@H]2OCc2ccccc2)OC(CO[C@]2(C(=O)OCc3ccccc3)C[C@H]3OC(C)(C)O[C@H]3C([C@@H](COCc3ccccc3)OCc3ccccc3)O2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OCc1ccccc1
• InChI: InChI=1S/C107H141N2O29PSi/c1-15-80(119-61-73-43-29-22-30-44-73)57-92(114)132-100-95(109-89(111)56-83(18-4)129-91(113)20-6)103(138-140(13,14)105(9,10)71(7)8)131-86(96(100)122-64-76-49-35-25-36-50-76)69-123-102-94(108-88(110)55-82(17-3)128-90(112)19-5)101(133-93(115)58-81(16-2)120-62-74-45-31-23-32-46-74)99(137-139(117)126-66-78-53-39-40-54-79(78)67-127-139)87(130-102)70-125-107(104(116)124-65-77-51-37-26-38-52-77)59-84-97(135-106(11,12)134-84)98(136-107)85(121-63-75-47-33-24-34-48-75)68-118-60-72-41-27-21-28-42-72/h21-54,71,80-87,94-103H,15-20,55-70H2,1-14H3,(H,108,110)(H,109,111)/t80-,81-,82-,83-,84-,85-,86?,87?,94?,95?,96+,97-,98?,99-,100-,101-,102-,103+,107-/m1/s1
• InChIKey: OHOKKAGSSOUJPE-KVCJERPMSA-N
• XLogP: 17.31
• TPSA: 354.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.35
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?

The IUPAC name of benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 91532692) is benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

What is the SMILES notation for benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?

The canonical SMILES for benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(NC(=O)C[C@@H](CC)OC(=O)CC)[C@@H](OC(=O)C[C@@H](CC)OCc3ccccc3)[C@H]2OCc2ccccc2)OC(CO[C@]2(C(=O)OCc3ccccc3)C[C@H]3OC(C)(C)O[C@H]3C([C@@H](COCc3ccccc3)OCc3ccccc3)O2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OCc1ccccc1.

What is the InChIKey of benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?

The InChIKey is OHOKKAGSSOUJPE-KVCJERPMSA-N. The full InChI is InChI=1S/C107H141N2O29PSi/c1-15-80(119-61-73-43-29-22-30-44-73)57-92(114)132-100-95(109-89(111)56-83(18-4)129-91(113)20-6)103(138-140(13,14)105(9,10)71(7)8)131-86(96(100)122-64-76-49-35-25-36-50-76)69-123-102-94(108-88(110)55-82(17-3)128-90(112)19-5)101(133-93(115)58-81(16-2)120-62-74-45-31-23-32-46-74)99(137-139(117)126-66-78-53-39-40-54-79(78)67-127-139)87(130-102)70-125-107(104(116)124-65-77-51-37-26-38-52-77)59-84-97(135-106(11,12)134-84)98(136-107)85(121-63-75-47-33-24-34-48-75)68-118-60-72-41-27-21-28-42-72/h21-54,71,80-87,94-103H,15-20,55-70H2,1-14H3,(H,108,110)(H,109,111)/t80-,81-,82-,83-,84-,85-,86?,87?,94?,95?,96+,97-,98?,99-,100-,101-,102-,103+,107-/m1/s1.

What are the key properties of benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?

benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 1978.35 g/mol, XLogP of 17.31, 52 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 91532692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).