5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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

C59H52N6O8Si — CID 23873087

About 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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 23873087) has the molecular formula C59H52N6O8Si and a molecular weight of 1001.19 g/mol. Its IUPAC name is 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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: 23873087
• Molecular Formula: C59H52N6O8Si
• Molecular Weight: 1001.19 g/mol
• Exact Mass: 1000.36
• IUPAC Name: 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12
• InChI: InChI=1S/C59H52N6O8Si/c1-37-55(74(2,3)70)54(31-32-62-35-46(60-61-62)44(36-66)39-15-5-4-6-16-39)73-59(37)45-33-41(65-49-20-10-14-24-53(49)72-51-22-12-8-18-43(51)57(65)68)29-30-47(45)63(58(59)69)34-38-25-27-40(28-26-38)64-48-19-9-13-23-52(48)71-50-21-11-7-17-42(50)56(64)67/h4-30,33,35,37,44,54-55,66,70H,31-32,34,36H2,1-3H3/t37-,44?,54+,55-,59+/m1/s1
• InChIKey: CLRZLROSLVEKIP-NJHICUPYSA-N
• XLogP: 11.01
• TPSA: 159.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.19
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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 23873087) is 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12.

What is the InChIKey of 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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 CLRZLROSLVEKIP-NJHICUPYSA-N. The full InChI is InChI=1S/C59H52N6O8Si/c1-37-55(74(2,3)70)54(31-32-62-35-46(60-61-62)44(36-66)39-15-5-4-6-16-39)73-59(37)45-33-41(65-49-20-10-14-24-53(49)72-51-22-12-8-18-43(51)57(65)68)29-30-47(45)63(58(59)69)34-38-25-27-40(28-26-38)64-48-19-9-13-23-52(48)71-50-21-11-7-17-42(50)56(64)67/h4-30,33,35,37,44,54-55,66,70H,31-32,34,36H2,1-3H3/t37-,44?,54+,55-,59+/m1/s1.

What are the key properties of 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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 1001.19 g/mol, XLogP of 11.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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 23873087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).