1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate

C216H290O38 — CID 159159682

IUPAC1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESCC(C)(c1ccc(OC(=O)c2cccc(C(=O)OCC3CO3)c2)cc1)c1cccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OCC4CO4)c3)cc2)c1.CCCCCCCC1CCC(CCCCCCC)C(CCCCCCCCOC(=O)c2cccc(C(=O)OCC3CO3)c2)C1CCCCCCCCOC(=O)c1cccc(C(=O)OCC2CO2)c1.CCCCCCCCC1CCC(CCCCCC)C(CCCCCCC(=O)OCC2CC3CC2[C@@H]2CC(COC(=O)c4cccc(C(=O)OCC5CC6CC5[C@@H]5CC(COC(=O)C7CCC8OC8C7)C[C@H]65)c4)C[C@H]32)C1CCCCCCC(=O)OCC1CC2CC1[C@@H]1CC(COC(=O)c3cccc(C(=O)OCC4CC5CC4[C@@H]4CC(COC(=O)C6CCC7OC7C6)C[C@H]54)c3)C[C@H]21
InChIInChI=1S/C112H160O18.C58H88O10.C46H42O10/c1-3-5-7-9-10-16-24-72-34-33-71(23-15-8-6-4-2)87(29-17-11-13-19-31-105(113)121-63-83-49-79-53-93(83)97-43-67(39-89(79)97)59-123-107(115)73-25-21-27-75(47-73)109(117)127-65-85-51-81-55-95(85)99-45-69(41-91(81)99)61-125-111(119)77-35-37-101-103(57-77)129-101)88(72)30-18-12-14-20-32-106(114)122-64-84-50-80-54-94(84)98-44-68(40-90(80)98)60-124-108(116)74-26-22-28-76(48-74)110(118)128-66-86-52-82-56-96(86)100-46-70(42-92(82)100)62-126-112(120)78-36-38-102-104(58-78)130-102;1-3-5-7-13-19-27-45-35-36-46(28-20-14-8-6-4-2)54(34-22-16-10-12-18-24-38-64-56(60)48-30-26-32-50(40-48)58(62)68-44-52-42-66-52)53(45)33-21-15-9-11-17-23-37-63-55(59)47-29-25-31-49(39-47)57(61)67-43-51-41-65-51;1-45(2,33-14-18-37(19-15-33)55-43(49)31-10-5-8-29(22-31)41(47)53-27-39-25-51-39)35-12-7-13-36(24-35)46(3,4)34-16-20-38(21-17-34)56-44(50)32-11-6-9-30(23-32)42(48)54-28-40-26-52-40/h21-22,25-28,47-48,67-72,77-104H,3-20,23-24,29-46,49-66H2,1-2H3;25-26,29-32,39-40,45-46,51-54H,3-24,27-28,33-38,41-44H2,1-2H3;5-24,39-40H,25-28H2,1-4H3/t67?,68?,69?,70?,71?,72?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89-,90-,91-,92-,93?,94?,95?,96?,97-,98-,99-,100-,101?,102?,103?,104?;;/m1../s1
InChIKeyKKIHWANLRBONPR-DEATWSLRSA-N
MW3494.66 g/mol
LogP45.32
Rot. Bonds100

About 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate

1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (PubChem CID 159159682) has the molecular formula C216H290O38 and a molecular weight of 3494.66 g/mol. Its IUPAC name is 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
PubChem CID159159682
Molecular FormulaC216H290O38
Molecular Weight3494.66 g/mol
Exact Mass3492.08
IUPAC Name1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESCC(C)(c1ccc(OC(=O)c2cccc(C(=O)OCC3CO3)c2)cc1)c1cccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OCC4CO4)c3)cc2)c1.CCCCCCCC1CCC(CCCCCCC)C(CCCCCCCCOC(=O)c2cccc(C(=O)OCC3CO3)c2)C1CCCCCCCCOC(=O)c1cccc(C(=O)OCC2CO2)c1.CCCCCCCCC1CCC(CCCCCC)C(CCCCCCC(=O)OCC2CC3CC2[C@@H]2CC(COC(=O)c4cccc(C(=O)OCC5CC6CC5[C@@H]5CC(COC(=O)C7CCC8OC8C7)C[C@H]65)c4)C[C@H]32)C1CCCCCCC(=O)OCC1CC2CC1[C@@H]1CC(COC(=O)c3cccc(C(=O)OCC4CC5CC4[C@@H]4CC(COC(=O)C6CCC7OC7C6)C[C@H]54)c3)C[C@H]21
InChIInChI=1S/C112H160O18.C58H88O10.C46H42O10/c1-3-5-7-9-10-16-24-72-34-33-71(23-15-8-6-4-2)87(29-17-11-13-19-31-105(113)121-63-83-49-79-53-93(83)97-43-67(39-89(79)97)59-123-107(115)73-25-21-27-75(47-73)109(117)127-65-85-51-81-55-95(85)99-45-69(41-91(81)99)61-125-111(119)77-35-37-101-103(57-77)129-101)88(72)30-18-12-14-20-32-106(114)122-64-84-50-80-54-94(84)98-44-68(40-90(80)98)60-124-108(116)74-26-22-28-76(48-74)110(118)128-66-86-52-82-56-96(86)100-46-70(42-92(82)100)62-126-112(120)78-36-38-102-104(58-78)130-102;1-3-5-7-13-19-27-45-35-36-46(28-20-14-8-6-4-2)54(34-22-16-10-12-18-24-38-64-56(60)48-30-26-32-50(40-48)58(62)68-44-52-42-66-52)53(45)33-21-15-9-11-17-23-37-63-55(59)47-29-25-31-49(39-47)57(61)67-43-51-41-65-51;1-45(2,33-14-18-37(19-15-33)55-43(49)31-10-5-8-29(22-31)41(47)53-27-39-25-51-39)35-12-7-13-36(24-35)46(3,4)34-16-20-38(21-17-34)56-44(50)32-11-6-9-30(23-32)42(48)54-28-40-26-52-40/h21-22,25-28,47-48,67-72,77-104H,3-20,23-24,29-46,49-66H2,1-2H3;25-26,29-32,39-40,45-46,51-54H,3-24,27-28,33-38,41-44H2,1-2H3;5-24,39-40H,25-28H2,1-4H3/t67?,68?,69?,70?,71?,72?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89-,90-,91-,92-,93?,94?,95?,96?,97-,98-,99-,100-,101?,102?,103?,104?;;/m1../s1
InChIKeyKKIHWANLRBONPR-DEATWSLRSA-N
XLogP45.32
TPSA495.98 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds100
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003494.66
LogP ≤ 545.32
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate
CID 59821413
1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 59821408
3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid
CID 88986216
[(2R)-8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 9-[6-hexyl-3-octyl-2-[9-oxo-9-[[(2R)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 89314912
[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 58981315
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate
CID 143155742
1-O-[7-(2,3-dihexyl-6-octylcyclohexyl)heptyl] 4-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] (E)-but-2-enedioate
CID 88986132
(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate
CID 159221755
5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione
CID 168727177
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426

Frequently Asked Questions

What is the IUPAC name of 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (CID 159159682) is 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is CC(C)(c1ccc(OC(=O)c2cccc(C(=O)OCC3CO3)c2)cc1)c1cccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OCC4CO4)c3)cc2)c1.CCCCCCCC1CCC(CCCCCCC)C(CCCCCCCCOC(=O)c2cccc(C(=O)OCC3CO3)c2)C1CCCCCCCCOC(=O)c1cccc(C(=O)OCC2CO2)c1.CCCCCCCCC1CCC(CCCCCC)C(CCCCCCC(=O)OCC2CC3CC2[C@@H]2CC(COC(=O)c4cccc(C(=O)OCC5CC6CC5[C@@H]5CC(COC(=O)C7CCC8OC8C7)C[C@H]65)c4)C[C@H]32)C1CCCCCCC(=O)OCC1CC2CC1[C@@H]1CC(COC(=O)c3cccc(C(=O)OCC4CC5CC4[C@@H]4CC(COC(=O)C6CCC7OC7C6)C[C@H]54)c3)C[C@H]21.
What is the InChIKey of 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The InChIKey is KKIHWANLRBONPR-DEATWSLRSA-N. The full InChI is InChI=1S/C112H160O18.C58H88O10.C46H42O10/c1-3-5-7-9-10-16-24-72-34-33-71(23-15-8-6-4-2)87(29-17-11-13-19-31-105(113)121-63-83-49-79-53-93(83)97-43-67(39-89(79)97)59-123-107(115)73-25-21-27-75(47-73)109(117)127-65-85-51-81-55-95(85)99-45-69(41-91(81)99)61-125-111(119)77-35-37-101-103(57-77)129-101)88(72)30-18-12-14-20-32-106(114)122-64-84-50-80-54-94(84)98-44-68(40-90(80)98)60-124-108(116)74-26-22-28-76(48-74)110(118)128-66-86-52-82-56-96(86)100-46-70(42-92(82)100)62-126-112(120)78-36-38-102-104(58-78)130-102;1-3-5-7-13-19-27-45-35-36-46(28-20-14-8-6-4-2)54(34-22-16-10-12-18-24-38-64-56(60)48-30-26-32-50(40-48)58(62)68-44-52-42-66-52)53(45)33-21-15-9-11-17-23-37-63-55(59)47-29-25-31-49(39-47)57(61)67-43-51-41-65-51;1-45(2,33-14-18-37(19-15-33)55-43(49)31-10-5-8-29(22-31)41(47)53-27-39-25-51-39)35-12-7-13-36(24-35)46(3,4)34-16-20-38(21-17-34)56-44(50)32-11-6-9-30(23-32)42(48)54-28-40-26-52-40/h21-22,25-28,47-48,67-72,77-104H,3-20,23-24,29-46,49-66H2,1-2H3;25-26,29-32,39-40,45-46,51-54H,3-24,27-28,33-38,41-44H2,1-2H3;5-24,39-40H,25-28H2,1-4H3/t67?,68?,69?,70?,71?,72?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89-,90-,91-,92-,93?,94?,95?,96?,97-,98-,99-,100-,101?,102?,103?,104?;;/m1../s1.
What are the key properties of 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate has a molecular weight of 3494.66 g/mol, XLogP of 45.32, 100 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 159159682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).