5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C54H50N4O9Si — CID 23816421

About 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23816421) has the molecular formula C54H50N4O9Si and a molecular weight of 927.10 g/mol. Its IUPAC name is 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

• Compound Name: 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23816421
• Molecular Formula: C54H50N4O9Si
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.33
• IUPAC Name: 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]12C(=O)N(Cc1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12
• InChI: InChI=1S/C54H50N4O9Si/c1-33-50(68(2,3)64)48(30-49(60)55-28-12-13-37(55)32-59)67-54(33)40-29-36(58-43-17-7-11-21-47(43)66-45-19-9-5-15-39(45)52(58)62)26-27-41(40)56(53(54)63)31-34-22-24-35(25-23-34)57-42-16-6-10-20-46(42)65-44-18-8-4-14-38(44)51(57)61/h4-11,14-27,29,33,37,48,50,59,64H,12-13,28,30-32H2,1-3H3/t33-,37-,48+,50-,54+/m0/s1
• InChIKey: XEEJPQIXZCELCH-IJNFHQJTSA-N
• XLogP: 9.57
• TPSA: 149.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The IUPAC name of 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23816421) is 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

What is the SMILES notation for 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The canonical SMILES for 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]12C(=O)N(Cc1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12.

What is the InChIKey of 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is XEEJPQIXZCELCH-IJNFHQJTSA-N. The full InChI is InChI=1S/C54H50N4O9Si/c1-33-50(68(2,3)64)48(30-49(60)55-28-12-13-37(55)32-59)67-54(33)40-29-36(58-43-17-7-11-21-47(43)66-45-19-9-5-15-39(45)52(58)62)26-27-41(40)56(53(54)63)31-34-22-24-35(25-23-34)57-42-16-6-10-20-46(42)65-44-18-8-4-14-38(44)51(57)61/h4-11,14-27,29,33,37,48,50,59,64H,12-13,28,30-32H2,1-3H3/t33-,37-,48+,50-,54+/m0/s1.

What are the key properties of 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 927.10 g/mol, XLogP of 9.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23816421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).