(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C43H59N5O10Si — CID 23928579

About (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23928579) has the molecular formula C43H59N5O10Si and a molecular weight of 834.06 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23928579
• Molecular Formula: C43H59N5O10Si
• Molecular Weight: 834.06 g/mol
• Exact Mass: 833.40
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-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(C/C=C(\C)CCC=C(C)C)c4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C43H59N5O10Si/c1-25(2)9-8-10-26(3)17-21-48-33-16-11-28(44-40(53)38-36(51)35(50)37(52)41(54)57-38)23-32(33)43(42(48)55)27(4)39(59(6,7)31-14-12-30(56-5)13-15-31)34(58-43)18-20-47-24-29(19-22-49)45-46-47/h9,11-17,23-24,27,34-39,41,49-52,54H,8,10,18-22H2,1-7H3,(H,44,53)/b26-17+/t27-,34+,35+,36+,37-,38+,39-,41-,43+/m1/s1
• InChIKey: WCOTULVGQLOJNT-RVIUDNOUSA-N
• XLogP: 2.91
• TPSA: 208.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.06
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23928579) is (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-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(C/C=C(\C)CCC=C(C)C)c4ccc(NC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)cc43)[C@@H]2C)cc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The InChIKey is WCOTULVGQLOJNT-RVIUDNOUSA-N. The full InChI is InChI=1S/C43H59N5O10Si/c1-25(2)9-8-10-26(3)17-21-48-33-16-11-28(44-40(53)38-36(51)35(50)37(52)41(54)57-38)23-32(33)43(42(48)55)27(4)39(59(6,7)31-14-12-30(56-5)13-15-31)34(58-43)18-20-47-24-29(19-22-49)45-46-47/h9,11-17,23-24,27,34-39,41,49-52,54H,8,10,18-22H2,1-7H3,(H,44,53)/b26-17+/t27-,34+,35+,36+,37-,38+,39-,41-,43+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 834.06 g/mol, XLogP of 2.91, 15 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-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23928579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).