(2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C40H48ClN5O10Si — CID 23787872

About (2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-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-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23787872) has the molecular formula C40H48ClN5O10Si and a molecular weight of 822.39 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-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-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23787872
• Molecular Formula: C40H48ClN5O10Si
• Molecular Weight: 822.39 g/mol
• Exact Mass: 821.29
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)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)c4ccc(Cl)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C40H48ClN5O10Si/c1-22-36(57(3,4)28-11-9-27(54-2)10-12-28)31(14-16-45-21-26(15-17-47)43-44-45)56-40(22)29-19-24(41)8-13-30(29)46(39(40)53)20-23-6-5-7-25(18-23)42-37(51)35-33(49)32(48)34(50)38(52)55-35/h5-13,18-19,21-22,31-36,38,47-50,52H,14-17,20H2,1-4H3,(H,42,51)/t22-,31+,32-,33-,34+,35-,36-,38+,40+/m0/s1
• InChIKey: YENUTUVMGOXSCB-MPTKDWLXSA-N
• XLogP: 2.07
• TPSA: 208.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.39
LogP ≤ 5	2.07
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)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-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-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23787872) is (2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-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-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-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-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)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)c4ccc(Cl)cc43)[C@H]2C)cc1.

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

The InChIKey is YENUTUVMGOXSCB-MPTKDWLXSA-N. The full InChI is InChI=1S/C40H48ClN5O10Si/c1-22-36(57(3,4)28-11-9-27(54-2)10-12-28)31(14-16-45-21-26(15-17-47)43-44-45)56-40(22)29-19-24(41)8-13-30(29)46(39(40)53)20-23-6-5-7-25(18-23)42-37(51)35-33(49)32(48)34(50)38(52)55-35/h5-13,18-19,21-22,31-36,38,47-50,52H,14-17,20H2,1-4H3,(H,42,51)/t22-,31+,32-,33-,34+,35-,36-,38+,40+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-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-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 822.39 g/mol, XLogP of 2.07, 12 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)-N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23787872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).