(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide

C46H53N5O10Si — CID 23984846

About (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide (PubChem CID 23984846) has the molecular formula C46H53N5O10Si and a molecular weight of 864.04 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
• PubChem CID: 23984846
• Molecular Formula: C46H53N5O10Si
• Molecular Weight: 864.04 g/mol
• Exact Mass: 863.36
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@]3(C(=O)N(Cc4cccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)c4)c4ccccc43)[C@H]2C)cc1
• InChI: InChI=1S/C46H53N5O10Si/c1-27-42(62(3,4)32-19-17-31(59-2)18-20-32)37(21-22-50-25-35(48-49-50)33(26-52)29-12-6-5-7-13-29)61-46(27)34-15-8-9-16-36(34)51(45(46)58)24-28-11-10-14-30(23-28)47-43(56)41-39(54)38(53)40(55)44(57)60-41/h5-20,23,25,27,33,37-42,44,52-55,57H,21-22,24,26H2,1-4H3,(H,47,56)/t27-,33?,37+,38-,39-,40+,41-,42-,44+,46+/m0/s1
• InChIKey: QCWYNJJARBTURO-RNKYJLMESA-N
• XLogP: 3.00
• TPSA: 208.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.04
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide (CID 23984846) is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@]3(C(=O)N(Cc4cccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)c4)c4ccccc43)[C@H]2C)cc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?

The InChIKey is QCWYNJJARBTURO-RNKYJLMESA-N. The full InChI is InChI=1S/C46H53N5O10Si/c1-27-42(62(3,4)32-19-17-31(59-2)18-20-32)37(21-22-50-25-35(48-49-50)33(26-52)29-12-6-5-7-13-29)61-46(27)34-15-8-9-16-36(34)51(45(46)58)24-28-11-10-14-30(23-28)47-43(56)41-39(54)38(53)40(55)44(57)60-41/h5-20,23,25,27,33,37-42,44,52-55,57H,21-22,24,26H2,1-4H3,(H,47,56)/t27-,33?,37+,38-,39-,40+,41-,42-,44+,46+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide?

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide has a molecular weight of 864.04 g/mol, XLogP of 3.00, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 23984846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).