[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate

C42H71NO13 — CID 101360228

IUPAC[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](/C=C/C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H71NO13/c1-11-12-13-14-15-16-17-18-19-20-21-22-25-34-36(55-42(9,10)54-34)32(43-40(48)56-41(6,7)8)24-23-26-33-37(50-29(3)45)39(52-31(5)47)38(51-30(4)46)35(53-33)27-49-28(2)44/h23-24,32-39H,11-22,25-27H2,1-10H3,(H,43,48)/b24-23+/t32-,33+,34+,35+,36-,37-,38-,39+/m0/s1
InChIKeyGAZSLBSOPYGRTN-XQQFLJMGSA-N
MW798.02 g/mol
LogP7.56
Rot. Bonds23

About [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate (PubChem CID 101360228) has the molecular formula C42H71NO13 and a molecular weight of 798.02 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate
PubChem CID101360228
Molecular FormulaC42H71NO13
Molecular Weight798.02 g/mol
Exact Mass797.49
IUPAC Name[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](/C=C/C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H71NO13/c1-11-12-13-14-15-16-17-18-19-20-21-22-25-34-36(55-42(9,10)54-34)32(43-40(48)56-41(6,7)8)24-23-26-33-37(50-29(3)45)39(52-31(5)47)38(51-30(4)46)35(53-33)27-49-28(2)44/h23-24,32-39H,11-22,25-27H2,1-10H3,(H,43,48)/b24-23+/t32-,33+,34+,35+,36-,37-,38-,39+/m0/s1
InChIKeyGAZSLBSOPYGRTN-XQQFLJMGSA-N
XLogP7.56
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.02
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate (CID 101360228) is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](/C=C/C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate?
The InChIKey is GAZSLBSOPYGRTN-XQQFLJMGSA-N. The full InChI is InChI=1S/C42H71NO13/c1-11-12-13-14-15-16-17-18-19-20-21-22-25-34-36(55-42(9,10)54-34)32(43-40(48)56-41(6,7)8)24-23-26-33-37(50-29(3)45)39(52-31(5)47)38(51-30(4)46)35(53-33)27-49-28(2)44/h23-24,32-39H,11-22,25-27H2,1-10H3,(H,43,48)/b24-23+/t32-,33+,34+,35+,36-,37-,38-,39+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate has a molecular weight of 798.02 g/mol, XLogP of 7.56, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101360228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).