[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate

C139H252N2O30 — CID 167659448

IUPAC[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OC(=O)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.CCCCCCCC(=O)OCCCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCCOC(=O)CCCCCCC)[C@H]1OC(=O)CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C77H141NO15.C62H111NO15/c1-9-15-30-43-64(44-31-16-10-2)56-60-86-68(79)49-36-24-21-27-39-52-72(83)91-75-67(63-89-71(82)55-42-59-78(7)8)90-77(93-74(85)54-41-29-23-26-38-51-70(81)88-62-58-66(47-34-19-13-5)48-35-20-14-6)76(75)92-73(84)53-40-28-22-25-37-50-69(80)87-61-57-65(45-32-17-11-3)46-33-18-12-4;1-6-9-12-21-30-40-53(64)71-48-36-27-18-15-24-33-43-57(68)76-60-52(51-74-56(67)46-39-47-63(4)5)75-62(78-59(70)45-35-26-17-20-29-38-50-73-55(66)42-32-23-14-11-8-3)61(60)77-58(69)44-34-25-16-19-28-37-49-72-54(65)41-31-22-13-10-7-2/h64-67,75-77H,9-63H2,1-8H3;52,60-62H,6-51H2,1-5H3/t67-,75?,76+,77+;52-,60?,61+,62+/m11/s1
InChIKeyRSYNIFIEZVVPPJ-CHYPHDCBSA-N
MW2431.53 g/mol
LogP33.15
Rot. Bonds120

About [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate

[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate (PubChem CID 167659448) has the molecular formula C139H252N2O30 and a molecular weight of 2431.53 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
PubChem CID167659448
Molecular FormulaC139H252N2O30
Molecular Weight2431.53 g/mol
Exact Mass2429.83
IUPAC Name[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OC(=O)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.CCCCCCCC(=O)OCCCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCCOC(=O)CCCCCCC)[C@H]1OC(=O)CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C77H141NO15.C62H111NO15/c1-9-15-30-43-64(44-31-16-10-2)56-60-86-68(79)49-36-24-21-27-39-52-72(83)91-75-67(63-89-71(82)55-42-59-78(7)8)90-77(93-74(85)54-41-29-23-26-38-51-70(81)88-62-58-66(47-34-19-13-5)48-35-20-14-6)76(75)92-73(84)53-40-28-22-25-37-50-69(80)87-61-57-65(45-32-17-11-3)46-33-18-12-4;1-6-9-12-21-30-40-53(64)71-48-36-27-18-15-24-33-43-57(68)76-60-52(51-74-56(67)46-39-47-63(4)5)75-62(78-59(70)45-35-26-17-20-29-38-50-73-55(66)42-32-23-14-11-8-3)61(60)77-58(69)44-34-25-16-19-28-37-49-72-54(65)41-31-22-13-10-7-2/h64-67,75-77H,9-63H2,1-8H3;52,60-62H,6-51H2,1-5H3/t67-,75?,76+,77+;52-,60?,61+,62+/m11/s1
InChIKeyRSYNIFIEZVVPPJ-CHYPHDCBSA-N
XLogP33.15
TPSA393.14 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds120
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002431.53
LogP ≤ 533.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate with MolForge

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Related Compounds

[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
CID 165379530
3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
CID 165379701
[(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 153365546
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
CID 165379739
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate?
The IUPAC name of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate (CID 167659448) is [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate.
What is the SMILES notation for [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate?
The canonical SMILES for [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OC(=O)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.CCCCCCCC(=O)OCCCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCCOC(=O)CCCCCCC)[C@H]1OC(=O)CCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate?
The InChIKey is RSYNIFIEZVVPPJ-CHYPHDCBSA-N. The full InChI is InChI=1S/C77H141NO15.C62H111NO15/c1-9-15-30-43-64(44-31-16-10-2)56-60-86-68(79)49-36-24-21-27-39-52-72(83)91-75-67(63-89-71(82)55-42-59-78(7)8)90-77(93-74(85)54-41-29-23-26-38-51-70(81)88-62-58-66(47-34-19-13-5)48-35-20-14-6)76(75)92-73(84)53-40-28-22-25-37-50-69(80)87-61-57-65(45-32-17-11-3)46-33-18-12-4;1-6-9-12-21-30-40-53(64)71-48-36-27-18-15-24-33-43-57(68)76-60-52(51-74-56(67)46-39-47-63(4)5)75-62(78-59(70)45-35-26-17-20-29-38-50-73-55(66)42-32-23-14-11-8-3)61(60)77-58(69)44-34-25-16-19-28-37-49-72-54(65)41-31-22-13-10-7-2/h64-67,75-77H,9-63H2,1-8H3;52,60-62H,6-51H2,1-5H3/t67-,75?,76+,77+;52-,60?,61+,62+/m11/s1.
What are the key properties of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate?
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate has a molecular weight of 2431.53 g/mol, XLogP of 33.15, 120 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate is sourced from PubChem (CID 167659448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).