[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C69H128O12 — CID 71601326

About [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 71601326) has the molecular formula C69H128O12 and a molecular weight of 1149.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 71601326
• Molecular Formula: C69H128O12
• Molecular Weight: 1149.77 g/mol
• Exact Mass: 1148.94
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)COCC[C@H](C)CCC1
• InChI: InChI=1S/C69H128O12/c1-48-27-21-29-50(3)33-25-37-54(7)41-43-74-45-56(75-44-42-55(8)38-26-34-51(4)30-22-28-49(2)32-24-36-53(6)40-39-52(5)35-23-31-48)46-76-61-60(81-65(73)69(18,19)20)59(80-64(72)68(15,16)17)58(79-63(71)67(12,13)14)57(78-61)47-77-62(70)66(9,10)11/h48-61H,21-47H2,1-20H3/t48-,49-,50+,51+,52-,53-,54+,55+,56-,57+,58+,59-,60+,61+/m0/s1
• InChIKey: XNJJRFJFNAEPAI-DPMAYNBKSA-N
• XLogP: 17.28
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.77
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 71601326) is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)COCC[C@H](C)CCC1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is XNJJRFJFNAEPAI-DPMAYNBKSA-N. The full InChI is InChI=1S/C69H128O12/c1-48-27-21-29-50(3)33-25-37-54(7)41-43-74-45-56(75-44-42-55(8)38-26-34-51(4)30-22-28-49(2)32-24-36-53(6)40-39-52(5)35-23-31-48)46-76-61-60(81-65(73)69(18,19)20)59(80-64(72)68(15,16)17)58(79-63(71)67(12,13)14)57(78-61)47-77-62(70)66(9,10)11/h48-61H,21-47H2,1-20H3/t48-,49-,50+,51+,52-,53-,54+,55+,56-,57+,58+,59-,60+,61+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1149.77 g/mol, XLogP of 17.28, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S,7R,11R,15S,19S,22S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71601326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).