[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate

C87H103NO17 — CID 58676505

About [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate

[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58676505) has the molecular formula C87H103NO17 and a molecular weight of 1434.77 g/mol. Its IUPAC name is [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
• PubChem CID: 58676505
• Molecular Formula: C87H103NO17
• Molecular Weight: 1434.77 g/mol
• Exact Mass: 1433.72
• IUPAC Name: [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
• SMILES: CCCCCCCCOC1OC(COCc2ccccc2)[C@H](OC2O[C@H](COC3OC(C)[C@H](OC(=O)CCC(=O)NC)[C@@H](OCc4ccccc4)C3OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C87H103NO17/c1-4-5-6-7-8-33-52-92-85-83(98-59-70-46-29-15-30-47-70)81(96-57-68-42-25-13-26-43-68)78(72(102-85)61-91-53-64-34-17-9-18-35-64)105-87-84(99-60-71-48-31-16-32-49-71)80(95-56-67-40-23-12-24-41-67)77(93-54-65-36-19-10-20-37-65)73(103-87)62-100-86-82(97-58-69-44-27-14-28-45-69)79(94-55-66-38-21-11-22-39-66)76(63(2)101-86)104-75(90)51-50-74(89)88-3/h9-32,34-49,63,72-73,76-87H,4-8,33,50-62H2,1-3H3,(H,88,89)/t63?,72?,73-,76+,77-,78+,79-,80?,81+,82?,83?,84?,85?,86?,87?/m1/s1
• InChIKey: VNBMSIMRJXUXRI-BEDYSLGXSA-N
• XLogP: 14.71
• TPSA: 184.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.77
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?

The IUPAC name of [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58676505) is [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate.

What is the SMILES notation for [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?

The canonical SMILES for [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate is CCCCCCCCOC1OC(COCc2ccccc2)[C@H](OC2O[C@H](COC3OC(C)[C@H](OC(=O)CCC(=O)NC)[C@@H](OCc4ccccc4)C3OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?

The InChIKey is VNBMSIMRJXUXRI-BEDYSLGXSA-N. The full InChI is InChI=1S/C87H103NO17/c1-4-5-6-7-8-33-52-92-85-83(98-59-70-46-29-15-30-47-70)81(96-57-68-42-25-13-26-43-68)78(72(102-85)61-91-53-64-34-17-9-18-35-64)105-87-84(99-60-71-48-31-16-32-49-71)80(95-56-67-40-23-12-24-41-67)77(93-54-65-36-19-10-20-37-65)73(103-87)62-100-86-82(97-58-69-44-27-14-28-45-69)79(94-55-66-38-21-11-22-39-66)76(63(2)101-86)104-75(90)51-50-74(89)88-3/h9-32,34-49,63,72-73,76-87H,4-8,33,50-62H2,1-3H3,(H,88,89)/t63?,72?,73-,76+,77-,78+,79-,80?,81+,82?,83?,84?,85?,86?,87?/m1/s1.

What are the key properties of [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?

[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 1434.77 g/mol, XLogP of 14.71, 42 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58676505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).