(2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C39H45BrFN5O9Si — CID 23901524

About (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23901524) has the molecular formula C39H45BrFN5O9Si and a molecular weight of 854.80 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23901524
• Molecular Formula: C39H45BrFN5O9Si
• Molecular Weight: 854.80 g/mol
• Exact Mass: 853.22
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c1ccc(Br)cc12
• InChI: InChI=1S/C39H45BrFN5O9Si/c1-21-35(56(2,3)41)30(15-16-45-19-28(43-44-45)26(20-47)23-7-5-4-6-8-23)55-39(21)27-17-24(40)11-14-29(27)46(38(39)53)18-22-9-12-25(13-10-22)42-36(51)34-32(49)31(48)33(50)37(52)54-34/h4-14,17,19,21,26,30-35,37,47-50,52H,15-16,18,20H2,1-3H3,(H,42,51)/t21-,26?,30+,31+,32+,33-,34+,35-,37-,39+/m1/s1
• InChIKey: FCBFZUOHLGTUQQ-GBTKEUKMSA-N
• XLogP: 3.32
• TPSA: 199.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.80
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23901524) is (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc1)c1ccc(Br)cc12.

What is the InChIKey of (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The InChIKey is FCBFZUOHLGTUQQ-GBTKEUKMSA-N. The full InChI is InChI=1S/C39H45BrFN5O9Si/c1-21-35(56(2,3)41)30(15-16-45-19-28(43-44-45)26(20-47)23-7-5-4-6-8-23)55-39(21)27-17-24(40)11-14-29(27)46(38(39)53)18-22-9-12-25(13-10-22)42-36(51)34-32(49)31(48)33(50)37(52)54-34/h4-14,17,19,21,26,30-35,37,47-50,52H,15-16,18,20H2,1-3H3,(H,42,51)/t21-,26?,30+,31+,32+,33-,34+,35-,37-,39+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 854.80 g/mol, XLogP of 3.32, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23901524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).