(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C42H45N3O8Si — CID 23845798

About (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845798) has the molecular formula C42H45N3O8Si and a molecular weight of 747.92 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845798
• Molecular Formula: C42H45N3O8Si
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.30
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]1C)C(=O)N2Cc1cccc(N2C(=O)COc3ccccc32)c1
• InChI: InChI=1S/C42H45N3O8Si/c1-26-40(54(3,4)50)37(21-38(47)43-23-29-12-6-5-11-28(29)19-31(43)24-46)53-42(26)33-20-32(51-2)16-17-34(33)44(41(42)49)22-27-10-9-13-30(18-27)45-35-14-7-8-15-36(35)52-25-39(45)48/h5-18,20,26,31,37,40,46,50H,19,21-25H2,1-4H3/t26-,31+,37+,40-,42+/m1/s1
• InChIKey: JEVRDDOPPAUSAL-RCEOVRNCSA-N
• XLogP: 5.43
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23845798) is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]1C)C(=O)N2Cc1cccc(N2C(=O)COc3ccccc32)c1.

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

The InChIKey is JEVRDDOPPAUSAL-RCEOVRNCSA-N. The full InChI is InChI=1S/C42H45N3O8Si/c1-26-40(54(3,4)50)37(21-38(47)43-23-29-12-6-5-11-28(29)19-31(43)24-46)53-42(26)33-20-32(51-2)16-17-34(33)44(41(42)49)22-27-10-9-13-30(18-27)45-35-14-7-8-15-36(35)52-25-39(45)48/h5-18,20,26,31,37,40,46,50H,19,21-25H2,1-4H3/t26-,31+,37+,40-,42+/m1/s1.

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

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 747.92 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).