[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C53H88N2O21 — CID 155326409

IUPAC[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCOC(O[C@H]1C[C@@H](CCC)N(C(=O)CCCCCCCCCOC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1)N(C(C)C)C(C)C
InChIInChI=1S/C53H88N2O21/c1-14-23-40-27-41(73-53(65-25-15-2)55(31(3)4)32(5)6)28-54(40)44(63)24-21-19-17-16-18-20-22-26-64-51-49(71-38(12)61)48(70-37(11)60)46(43(74-51)30-67-34(8)57)76-52-50(72-39(13)62)47(69-36(10)59)45(68-35(9)58)42(75-52)29-66-33(7)56/h31-32,40-43,45-53H,14-30H2,1-13H3/t40-,41+,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?/m1/s1
InChIKeySGPJLQKSERIIHZ-TVGJQTNISA-N
MW1089.28 g/mol
LogP5.36
Rot. Bonds32

About [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 155326409) has the molecular formula C53H88N2O21 and a molecular weight of 1089.28 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID155326409
Molecular FormulaC53H88N2O21
Molecular Weight1089.28 g/mol
Exact Mass1088.59
IUPAC Name[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCOC(O[C@H]1C[C@@H](CCC)N(C(=O)CCCCCCCCCOC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1)N(C(C)C)C(C)C
InChIInChI=1S/C53H88N2O21/c1-14-23-40-27-41(73-53(65-25-15-2)55(31(3)4)32(5)6)28-54(40)44(63)24-21-19-17-16-18-20-22-26-64-51-49(71-38(12)61)48(70-37(11)60)46(43(74-51)30-67-34(8)57)76-52-50(72-39(13)62)47(69-36(10)59)45(68-35(9)58)42(75-52)29-66-33(7)56/h31-32,40-43,45-53H,14-30H2,1-13H3/t40-,41+,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?/m1/s1
InChIKeySGPJLQKSERIIHZ-TVGJQTNISA-N
XLogP5.36
TPSA263.03 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.28
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 155326409) is [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-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-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CCCOC(O[C@H]1C[C@@H](CCC)N(C(=O)CCCCCCCCCOC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1)N(C(C)C)C(C)C.
What is the InChIKey of [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is SGPJLQKSERIIHZ-TVGJQTNISA-N. The full InChI is InChI=1S/C53H88N2O21/c1-14-23-40-27-41(73-53(65-25-15-2)55(31(3)4)32(5)6)28-54(40)44(63)24-21-19-17-16-18-20-22-26-64-51-49(71-38(12)61)48(70-37(11)60)46(43(74-51)30-67-34(8)57)76-52-50(72-39(13)62)47(69-36(10)59)45(68-35(9)58)42(75-52)29-66-33(7)56/h31-32,40-43,45-53H,14-30H2,1-13H3/t40-,41+,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?/m1/s1.
What are the key properties of [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1089.28 g/mol, XLogP of 5.36, 32 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155326409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).