[2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate

C105H177N3O35 — CID 159304243

IUPAC[2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate
SMILESC=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CC)(COC(C)=O)COC(=O)C=C.C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COC(C)COC(C)COCC(O)CN(C)CCCCCCCC)(COC(C)=O)COC(=O)C=C
InChIInChI=1S/C56H96N2O18.C49H81NO17/c1-11-17-19-21-23-25-28-57(10)31-48(60)35-67-33-45(7)69-34-46(8)70-36-49(61)32-58(29-26-24-22-20-18-12-2)30-27-54(66)76-44-56(42-74-52(64)15-5,43-75-53(65)16-6)38-68-37-55(39-71-47(9)59,40-72-50(62)13-3)41-73-51(63)14-4;1-10-16-17-18-19-20-24-50(26-43(54)29-59-27-38(7)61-28-39(8)62-30-42(53)12-3)25-22-47(58)67-37-49(35-65-45(56)14-5,36-66-46(57)15-6)32-60-31-48(33-63-40(9)51,23-21-41(52)11-2)34-64-44(55)13-4/h13-16,45-46,48-49,60-61H,3-6,11-12,17-44H2,1-2,7-10H3;11,13-15,38-39,42-43,53-54H,2,4-6,10,12,16-37H2,1,3,7-9H3
InChIKeyLBSGLOVAFQQCCM-UHFFFAOYSA-N
MW2041.56 g/mol
LogP10.71
Rot. Bonds95

About [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate

[2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate (PubChem CID 159304243) has the molecular formula C105H177N3O35 and a molecular weight of 2041.56 g/mol. Its IUPAC name is [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate.

Molecular Properties

Compound Name[2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate
PubChem CID159304243
Molecular FormulaC105H177N3O35
Molecular Weight2041.56 g/mol
Exact Mass2040.22
IUPAC Name[2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate
SMILESC=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CC)(COC(C)=O)COC(=O)C=C.C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COC(C)COC(C)COCC(O)CN(C)CCCCCCCC)(COC(C)=O)COC(=O)C=C
InChIInChI=1S/C56H96N2O18.C49H81NO17/c1-11-17-19-21-23-25-28-57(10)31-48(60)35-67-33-45(7)69-34-46(8)70-36-49(61)32-58(29-26-24-22-20-18-12-2)30-27-54(66)76-44-56(42-74-52(64)15-5,43-75-53(65)16-6)38-68-37-55(39-71-47(9)59,40-72-50(62)13-3)41-73-51(63)14-4;1-10-16-17-18-19-20-24-50(26-43(54)29-59-27-38(7)61-28-39(8)62-30-42(53)12-3)25-22-47(58)67-37-49(35-65-45(56)14-5,36-66-46(57)15-6)32-60-31-48(33-63-40(9)51,23-21-41(52)11-2)34-64-44(55)13-4/h13-16,45-46,48-49,60-61H,3-6,11-12,17-44H2,1-2,7-10H3;11,13-15,38-39,42-43,53-54H,2,4-6,10,12,16-37H2,1,3,7-9H3
InChIKeyLBSGLOVAFQQCCM-UHFFFAOYSA-N
XLogP10.71
TPSA470.85 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds95
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.56
LogP ≤ 510.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate with MolForge

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Related Compounds

[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate
CID 58399696
1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate
CID 158595548
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-[3-methoxypropyl(methyl)amino]propoxy]propoxy]propoxy]propyl]-(3-methoxypropyl)amino]propoxy]propoxy]propoxy]-3-[3-methoxypropyl(methyl)amino]propan-2-ol
CID 58399699
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
CID 123935122
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
[5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58570179
1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate
CID 130231028
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(4-prop-2-enoyloxybutoxymethyl)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propoxy]propyl] 6-(3-oxopent-4-enoxy)hexanoate
CID 58445533
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
[2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 122416855
2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate
CID 174942339

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate?
The IUPAC name of [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate (CID 159304243) is [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate.
What is the SMILES notation for [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate?
The canonical SMILES for [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate is C=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CC)(COC(C)=O)COC(=O)C=C.C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COC(C)COC(C)COCC(O)CN(C)CCCCCCCC)(COC(C)=O)COC(=O)C=C.
What is the InChIKey of [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate?
The InChIKey is LBSGLOVAFQQCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96N2O18.C49H81NO17/c1-11-17-19-21-23-25-28-57(10)31-48(60)35-67-33-45(7)69-34-46(8)70-36-49(61)32-58(29-26-24-22-20-18-12-2)30-27-54(66)76-44-56(42-74-52(64)15-5,43-75-53(65)16-6)38-68-37-55(39-71-47(9)59,40-72-50(62)13-3)41-73-51(63)14-4;1-10-16-17-18-19-20-24-50(26-43(54)29-59-27-38(7)61-28-39(8)62-30-42(53)12-3)25-22-47(58)67-37-49(35-65-45(56)14-5,36-66-46(57)15-6)32-60-31-48(33-63-40(9)51,23-21-41(52)11-2)34-64-44(55)13-4/h13-16,45-46,48-49,60-61H,3-6,11-12,17-44H2,1-2,7-10H3;11,13-15,38-39,42-43,53-54H,2,4-6,10,12,16-37H2,1,3,7-9H3.
What are the key properties of [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate?
[2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate has a molecular weight of 2041.56 g/mol, XLogP of 10.71, 95 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(acetyloxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[2-[2-(2-hydroxybutoxy)propoxy]propoxy]propyl]-octylamino]propanoate;[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[2-hydroxy-3-[1-[1-[2-hydroxy-3-[methyl(octyl)amino]propoxy]propan-2-yloxy]propan-2-yloxy]propyl]-octylamino]propanoate is sourced from PubChem (CID 159304243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).