[(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate

C48H48O21 — CID 11029429

IUPAC[(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C#CC#C[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#C[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#C[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
InChIInChI=1S/C48H48O21/c1-25(49)58-22-40-34-16-10-13-20-38-47(65-32(8)56)45(63-30(6)54)36(42(68-38)24-60-27(3)51)18-12-15-21-39-48(66-33(9)57)44(62-29(5)53)35(41(69-39)23-59-26(2)50)17-11-14-19-37(67-40)46(64-31(7)55)43(34)61-28(4)52/h34-48H,22-24H2,1-9H3/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+/m1/s1
InChIKeyNGWWBXZKJUHEPR-DYXVWJQCSA-N
MW960.89 g/mol
LogP-0.55
Rot. Bonds12

About [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate

[(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate (PubChem CID 11029429) has the molecular formula C48H48O21 and a molecular weight of 960.89 g/mol. Its IUPAC name is [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate
PubChem CID11029429
Molecular FormulaC48H48O21
Molecular Weight960.89 g/mol
Exact Mass960.27
IUPAC Name[(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C#CC#C[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#C[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#C[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
InChIInChI=1S/C48H48O21/c1-25(49)58-22-40-34-16-10-13-20-38-47(65-32(8)56)45(63-30(6)54)36(42(68-38)24-60-27(3)51)18-12-15-21-39-48(66-33(9)57)44(62-29(5)53)35(41(69-39)23-59-26(2)50)17-11-14-19-37(67-40)46(64-31(7)55)43(34)61-28(4)52/h34-48H,22-24H2,1-9H3/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+/m1/s1
InChIKeyNGWWBXZKJUHEPR-DYXVWJQCSA-N
XLogP-0.55
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.89
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate?
The IUPAC name of [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate (CID 11029429) is [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate.
What is the SMILES notation for [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate?
The canonical SMILES for [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2C#CC#C[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#C[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#C[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O.
What is the InChIKey of [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate?
The InChIKey is NGWWBXZKJUHEPR-DYXVWJQCSA-N. The full InChI is InChI=1S/C48H48O21/c1-25(49)58-22-40-34-16-10-13-20-38-47(65-32(8)56)45(63-30(6)54)36(42(68-38)24-60-27(3)51)18-12-15-21-39-48(66-33(9)57)44(62-29(5)53)35(41(69-39)23-59-26(2)50)17-11-14-19-37(67-40)46(64-31(7)55)43(34)61-28(4)52/h34-48H,22-24H2,1-9H3/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+/m1/s1.
What are the key properties of [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate?
[(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate has a molecular weight of 960.89 g/mol, XLogP of -0.55, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,8S,9R,14R,16S,17R,22R,24S,25S,26R,27S,28R,29S,30R)-25,26,27,28,29,30-hexaacetyloxy-16,24-bis(acetyloxymethyl)-7,15,23-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayn-8-yl]methyl acetate is sourced from PubChem (CID 11029429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).