(3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C40H48BrN5O5Si — CID 23873655

About (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873655) has the molecular formula C40H48BrN5O5Si and a molecular weight of 786.84 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873655
• Molecular Formula: C40H48BrN5O5Si
• Molecular Weight: 786.84 g/mol
• Exact Mass: 785.26
• IUPAC Name: (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1cccc(N3CCCCCCC3=O)c1)c1ccc(Br)cc12
• InChI: InChI=1S/C40H48BrN5O5Si/c1-27-38(52(2,3)50)36(19-21-44-25-34(42-43-44)32(26-47)29-13-7-6-8-14-29)51-40(27)33-23-30(41)17-18-35(33)46(39(40)49)24-28-12-11-15-31(22-28)45-20-10-5-4-9-16-37(45)48/h6-8,11-15,17-18,22-23,25,27,32,36,38,47,50H,4-5,9-10,16,19-21,24,26H2,1-3H3/t27-,32?,36+,38-,40+/m1/s1
• InChIKey: UGWMFEUXHKKVHH-GUYTXQFESA-N
• XLogP: 6.90
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.84
LogP ≤ 5	6.90
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)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23873655) is (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1cccc(N3CCCCCCC3=O)c1)c1ccc(Br)cc12.

What is the InChIKey of (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is UGWMFEUXHKKVHH-GUYTXQFESA-N. The full InChI is InChI=1S/C40H48BrN5O5Si/c1-27-38(52(2,3)50)36(19-21-44-25-34(42-43-44)32(26-47)29-13-7-6-8-14-29)51-40(27)33-23-30(41)17-18-35(33)46(39(40)49)24-28-12-11-15-31(22-28)45-20-10-5-4-9-16-37(45)48/h6-8,11-15,17-18,22-23,25,27,32,36,38,47,50H,4-5,9-10,16,19-21,24,26H2,1-3H3/t27-,32?,36+,38-,40+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 786.84 g/mol, XLogP of 6.90, 10 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)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).