methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C60H96ClNO14Si4 — CID 102074143

About methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102074143) has the molecular formula C60H96ClNO14Si4 and a molecular weight of 1203.22 g/mol. Its IUPAC name is methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102074143
• Molecular Formula: C60H96ClNO14Si4
• Molecular Weight: 1203.22 g/mol
• Exact Mass: 1201.56
• IUPAC Name: methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C#C[C@@H](Oc1c(Cl)cc([C@H](CC(=O)OC)NC(=O)OC(C)(C)C)cc1OCOC)[C@@]1(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C1C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
• InChI: InChI=1S/C60H96ClNO14Si4/c1-24-51(72-54-48(61)34-44(35-50(54)70-42-66-14)49(37-53(64)68-16)62-55(65)73-56(5,6)7)60(76-77(17,18)19)38-47(74-79(22,23)58(11,12)13)36-45(60)32-33-59(41-63,75-80(25-2,26-3)27-4)52(40-71-78(20,21)57(8,9)10)69-39-43-28-30-46(67-15)31-29-43/h1,28-31,34-36,41,47,49,51-52H,25-27,37-40,42H2,2-23H3,(H,62,65)/t47-,49+,51-,52+,59+,60-/m1/s1
• InChIKey: BRORPWPRXHWTKS-UVGGJIEDSA-N
• XLogP: 13.72
• TPSA: 164.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.22
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102074143) is methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C#C[C@@H](Oc1c(Cl)cc([C@H](CC(=O)OC)NC(=O)OC(C)(C)C)cc1OCOC)[C@@]1(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C1C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1.

What is the InChIKey of methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BRORPWPRXHWTKS-UVGGJIEDSA-N. The full InChI is InChI=1S/C60H96ClNO14Si4/c1-24-51(72-54-48(61)34-44(35-50(54)70-42-66-14)49(37-53(64)68-16)62-55(65)73-56(5,6)7)60(76-77(17,18)19)38-47(74-79(22,23)58(11,12)13)36-45(60)32-33-59(41-63,75-80(25-2,26-3)27-4)52(40-71-78(20,21)57(8,9)10)69-39-43-28-30-46(67-15)31-29-43/h1,28-31,34-36,41,47,49,51-52H,25-27,37-40,42H2,2-23H3,(H,62,65)/t47-,49+,51-,52+,59+,60-/m1/s1.

What are the key properties of methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1203.22 g/mol, XLogP of 13.72, 28 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102074143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).