[(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane

C77H100N4O25 — CID 161253129

About [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane

[(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane (PubChem CID 161253129) has the molecular formula C77H100N4O25 and a molecular weight of 1481.65 g/mol. Its IUPAC name is [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane
• PubChem CID: 161253129
• Molecular Formula: C77H100N4O25
• Molecular Weight: 1481.65 g/mol
• Exact Mass: 1480.67
• IUPAC Name: [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane
• SMILES: C.CCCCC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CC)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](CC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C[C@@H]2C)O1
• InChI: InChI=1S/C76H96N4O25.CH4/c1-9-11-16-33-56-34-35-57(79-75(89)93-43-53-29-21-14-22-30-53)70(100-56)103-63-45(3)38-55(39-58(86)60(95-46(4)81)36-37-77-73(87)91-41-51-25-17-12-18-26-51)64(96-47(5)82)68(63)105-72-69(99-50(8)85)65(59(10-2)101-72)104-71-62(80-76(90)94-44-54-31-23-15-24-32-54)67(98-49(7)84)66(97-48(6)83)61(102-71)40-78-74(88)92-42-52-27-19-13-20-28-52;/h12-15,17-32,34-35,45,55-57,59-72H,9-11,16,33,36-44H2,1-8H3,(H,77,87)(H,78,88)(H,79,89)(H,80,90);1H4/t45-,55-,56+,57+,59+,60-,61-,62+,63+,64-,65+,66+,67+,68-,69+,70+,71+,72-;/m0./s1
• InChIKey: VBNQSCJPHUMVRD-MSZVSHSWSA-N
• XLogP: 9.61
• TPSA: 357.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.65
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane?

The IUPAC name of [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane (CID 161253129) is [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane.

What is the SMILES notation for [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane?

The canonical SMILES for [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane is C.CCCCC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CC)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](CC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C[C@@H]2C)O1.

What is the InChIKey of [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane?

The InChIKey is VBNQSCJPHUMVRD-MSZVSHSWSA-N. The full InChI is InChI=1S/C76H96N4O25.CH4/c1-9-11-16-33-56-34-35-57(79-75(89)93-43-53-29-21-14-22-30-53)70(100-56)103-63-45(3)38-55(39-58(86)60(95-46(4)81)36-37-77-73(87)91-41-51-25-17-12-18-26-51)64(96-47(5)82)68(63)105-72-69(99-50(8)85)65(59(10-2)101-72)104-71-62(80-76(90)94-44-54-31-23-15-24-32-54)67(98-49(7)84)66(97-48(6)83)61(102-71)40-78-74(88)92-42-52-27-19-13-20-28-52;/h12-15,17-32,34-35,45,55-57,59-72H,9-11,16,33,36-44H2,1-8H3,(H,77,87)(H,78,88)(H,79,89)(H,80,90);1H4/t45-,55-,56+,57+,59+,60-,61-,62+,63+,64-,65+,66+,67+,68-,69+,70+,71+,72-;/m0./s1.

What are the key properties of [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane?

[(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane has a molecular weight of 1481.65 g/mol, XLogP of 9.61, 34 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,6S)-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-6-[(3S)-3-acetyloxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-4-methyl-3-[[(2R,3R,6R)-6-pentyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl] acetate;methane is sourced from PubChem (CID 161253129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).