methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C43H47N3O8Si — CID 23844431

About methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23844431) has the molecular formula C43H47N3O8Si and a molecular weight of 761.95 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23844431
• Molecular Formula: C43H47N3O8Si
• Molecular Weight: 761.95 g/mol
• Exact Mass: 761.31
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21
• InChI: InChI=1S/C43H47N3O8Si/c1-26-40(55(3,4)52)36(23-37(48)45-24-29-12-6-5-11-28(29)21-31(45)25-47)54-43(26)33-22-30(18-19-34(33)44(42(43)51)20-8-7-17-38(49)53-2)46-35-16-10-14-27-13-9-15-32(39(27)35)41(46)50/h5-6,9-16,18-19,22,26,31,36,40,47,52H,7-8,17,20-21,23-25H2,1-4H3/t26-,31-,36+,40-,43+/m0/s1
• InChIKey: RFLGXBPHVKDCRW-PHTIHXLASA-N
• XLogP: 5.96
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23844431) is methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is RFLGXBPHVKDCRW-PHTIHXLASA-N. The full InChI is InChI=1S/C43H47N3O8Si/c1-26-40(55(3,4)52)36(23-37(48)45-24-29-12-6-5-11-28(29)21-31(45)25-47)54-43(26)33-22-30(18-19-34(33)44(42(43)51)20-8-7-17-38(49)53-2)46-35-16-10-14-27-13-9-15-32(39(27)35)41(46)50/h5-6,9-16,18-19,22,26,31,36,40,47,52H,7-8,17,20-21,23-25H2,1-4H3/t26-,31-,36+,40-,43+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 761.95 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23844431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).