methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C45H53N5O8Si — CID 23983914

About methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23983914) has the molecular formula C45H53N5O8Si and a molecular weight of 820.03 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23983914
• Molecular Formula: C45H53N5O8Si
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.37
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(-n3cccc(OC)c3=O)ccc21
• InChI: InChI=1S/C45H53N5O8Si/c1-30-42(59(5,6)34-20-18-33(55-2)19-21-34)39(23-26-48-28-37(46-47-48)35(29-51)31-13-8-7-9-14-31)58-45(30)36-27-32(49-25-12-15-40(56-3)43(49)53)17-22-38(36)50(44(45)54)24-11-10-16-41(52)57-4/h7-9,12-15,17-22,25,27-28,30,35,39,42,51H,10-11,16,23-24,26,29H2,1-6H3/t30-,35?,39+,42-,45+/m0/s1
• InChIKey: KOWSZVDPVNJJAX-XRLCGVHRSA-N
• XLogP: 5.57
• TPSA: 147.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23983914) is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(-n3cccc(OC)c3=O)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is KOWSZVDPVNJJAX-XRLCGVHRSA-N. The full InChI is InChI=1S/C45H53N5O8Si/c1-30-42(59(5,6)34-20-18-33(55-2)19-21-34)39(23-26-48-28-37(46-47-48)35(29-51)31-13-8-7-9-14-31)58-45(30)36-27-32(49-25-12-15-40(56-3)43(49)53)17-22-38(36)50(44(45)54)24-11-10-16-41(52)57-4/h7-9,12-15,17-22,25,27-28,30,35,39,42,51H,10-11,16,23-24,26,29H2,1-6H3/t30-,35?,39+,42-,45+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 820.03 g/mol, XLogP of 5.57, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23983914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).