methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C26H39NO14 — CID 46888700

IUPACmethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CCC(C)C)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C26H39NO14/c1-13(2)9-10-21(33)27-22-19(37-15(4)29)11-26(25(34)35-8,40-18(7)32)41-24(22)23(39-17(6)31)20(38-16(5)30)12-36-14(3)28/h13,19-20,22-24H,9-12H2,1-8H3,(H,27,33)/t19-,20+,22+,23-,24+,26+/m0/s1
InChIKeyRISGEZVXECMIAV-ZUKCLDLQSA-N
MW589.59 g/mol
LogP0.49
Rot. Bonds13

About methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 46888700) has the molecular formula C26H39NO14 and a molecular weight of 589.59 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID46888700
Molecular FormulaC26H39NO14
Molecular Weight589.59 g/mol
Exact Mass589.24
IUPAC Namemethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CCC(C)C)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C26H39NO14/c1-13(2)9-10-21(33)27-22-19(37-15(4)29)11-26(25(34)35-8,40-18(7)32)41-24(22)23(39-17(6)31)20(38-16(5)30)12-36-14(3)28/h13,19-20,22-24H,9-12H2,1-8H3,(H,27,33)/t19-,20+,22+,23-,24+,26+/m0/s1
InChIKeyRISGEZVXECMIAV-ZUKCLDLQSA-N
XLogP0.49
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 46888700) is methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CCC(C)C)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is RISGEZVXECMIAV-ZUKCLDLQSA-N. The full InChI is InChI=1S/C26H39NO14/c1-13(2)9-10-21(33)27-22-19(37-15(4)29)11-26(25(34)35-8,40-18(7)32)41-24(22)23(39-17(6)31)20(38-16(5)30)12-36-14(3)28/h13,19-20,22-24H,9-12H2,1-8H3,(H,27,33)/t19-,20+,22+,23-,24+,26+/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 589.59 g/mol, XLogP of 0.49, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(4-methylpentanoylamino)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 46888700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).