[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

C46H67N3O13 — CID 25227806

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 25227806) has the molecular formula C46H67N3O13 and a molecular weight of 870.05 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 25227806
• Molecular Formula: C46H67N3O13
• Molecular Weight: 870.05 g/mol
• Exact Mass: 869.47
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCc2cn(CCO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CCC(C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C46H67N3O13/c1-25-11-16-46(57-22-25)26(2)39-37(62-46)20-36-34-10-9-31-19-33(12-14-44(31,7)35(34)13-15-45(36,39)8)54-18-17-49-21-32(47-48-49)23-56-43-42(60-30(6)53)41(59-29(5)52)40(58-28(4)51)38(61-43)24-55-27(3)50/h9,21,25-26,33-43H,10-20,22-24H2,1-8H3/t25?,26-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42+,43+,44-,45-,46+/m0/s1
• InChIKey: CXGYVUMZNYJBHX-NEZLUIOUSA-N
• XLogP: 5.63
• TPSA: 182.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.05
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (CID 25227806) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCc2cn(CCO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CCC(C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is CXGYVUMZNYJBHX-NEZLUIOUSA-N. The full InChI is InChI=1S/C46H67N3O13/c1-25-11-16-46(57-22-25)26(2)39-37(62-46)20-36-34-10-9-31-19-33(12-14-44(31,7)35(34)13-15-45(36,39)8)54-18-17-49-21-32(47-48-49)23-56-43-42(60-30(6)53)41(59-29(5)52)40(58-28(4)51)38(61-43)24-55-27(3)50/h9,21,25-26,33-43H,10-20,22-24H2,1-8H3/t25?,26-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42+,43+,44-,45-,46+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 870.05 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 25227806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).