[4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C31H45NO17 — CID 598307

About [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 598307) has the molecular formula C31H45NO17 and a molecular weight of 703.69 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 598307
• Molecular Formula: C31H45NO17
• Molecular Weight: 703.69 g/mol
• Exact Mass: 703.27
• IUPAC Name: [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(NC2CCCC2)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C31H45NO17/c1-14(33)40-12-22-25(26(43-17(4)36)28(45-19(6)38)30(47-22)32-21-10-8-9-11-21)49-31-29(46-20(7)39)27(44-18(5)37)24(42-16(3)35)23(48-31)13-41-15(2)34/h21-32H,8-13H2,1-7H3
• InChIKey: CJMVZTHXQKQWML-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 223.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 598307) is [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(NC2CCCC2)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CJMVZTHXQKQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO17/c1-14(33)40-12-22-25(26(43-17(4)36)28(45-19(6)38)30(47-22)32-21-10-8-9-11-21)49-31-29(46-20(7)39)27(44-18(5)37)24(42-16(3)35)23(48-31)13-41-15(2)34/h21-32H,8-13H2,1-7H3.

What are the key properties of [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 703.69 g/mol, XLogP of 0.14, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-(cyclopentylamino)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 598307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).