[6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

C317H500N7O76P — CID 165106880

IUPAC[6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCC1C(COC(=O)c2ccccc2)OC(OCCCCCC(=O)CCCCOCCCOCC(COCCCOCCCCC(=O)CCCCCOC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)(COCCCOCCCCC(=O)CCCCCOC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)NC(=O)OC(C)(C)C)C(C)C1C.CCC(=O)CCC(=O)OC(C)C(NC(=O)CC)C(=O)NCCCC(=O)CC(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C.CCC(=O)NC(C(=O)NCCCC(=O)CC(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)C(C)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C112H179N4O26P.C109H170N2O27.C96H151NO23/c1-16-103(121)115-104(92(15)142-143(138-73-42-59-113)116(81(2)3)82(4)5)105(122)114-60-41-58-99(120)74-112(78-129-67-43-64-126-61-38-32-55-96(117)52-29-20-35-70-132-109-89(12)83(6)86(9)100(139-109)75-135-106(123)93-46-23-17-24-47-93,79-130-68-44-65-127-62-39-33-56-97(118)53-30-21-36-71-133-110-90(13)84(7)87(10)101(140-110)76-136-107(124)94-48-25-18-26-49-94)80-131-69-45-66-128-63-40-34-57-98(119)54-31-22-37-72-134-111-91(14)85(8)88(11)102(141-111)77-137-108(125)95-50-27-19-28-51-95;1-13-91(112)56-57-100(118)135-87(12)101(111-99(117)14-2)102(119)110-58-39-55-95(116)71-109(75-126-65-40-62-123-59-36-30-52-92(113)49-27-18-33-68-129-106-84(9)78(3)81(6)96(136-106)72-132-103(120)88-43-21-15-22-44-88,76-127-66-41-63-124-60-37-31-53-93(114)50-28-19-34-69-130-107-85(10)79(4)82(7)97(137-107)73-133-104(121)89-45-23-16-24-46-89)77-128-67-42-64-125-61-38-32-54-94(115)51-29-20-35-70-131-108-86(11)80(5)83(8)98(138-108)74-134-105(122)90-47-25-17-26-48-90;1-70-73(4)85(64-114-88(101)79-40-19-13-20-41-79)117-91(76(70)7)111-61-31-16-25-46-82(98)49-28-34-52-105-55-37-58-108-67-96(97-94(104)120-95(10,11)12,68-109-59-38-56-106-53-35-29-50-83(99)47-26-17-32-62-112-92-77(8)71(2)74(5)86(118-92)65-115-89(102)80-42-21-14-22-43-80)69-110-60-39-57-107-54-36-30-51-84(100)48-27-18-33-63-113-93-78(9)72(3)75(6)87(119-93)66-116-90(103)81-44-23-15-24-45-81/h17-19,23-28,46-51,81-92,100-102,104,109-111H,16,20-22,29-45,52-58,60-80H2,1-15H3,(H,114,122)(H,115,121);15-17,21-26,43-48,78-87,96-98,101,106-108H,13-14,18-20,27-42,49-77H2,1-12H3,(H,110,119)(H,111,117);13-15,19-24,40-45,70-78,85-87,91-93H,16-18,25-39,46-69H2,1-12H3,(H,97,104)
InChIKeyZHFBXZJAMLWMEM-UHFFFAOYSA-N
MW5656.43 g/mol
LogP56.14
Rot. Bonds223

About [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

[6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 165106880) has the molecular formula C317H500N7O76P and a molecular weight of 5656.43 g/mol. Its IUPAC name is [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
PubChem CID165106880
Molecular FormulaC317H500N7O76P
Molecular Weight5656.43 g/mol
Exact Mass5652.52
IUPAC Name[6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCC1C(COC(=O)c2ccccc2)OC(OCCCCCC(=O)CCCCOCCCOCC(COCCCOCCCCC(=O)CCCCCOC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)(COCCCOCCCCC(=O)CCCCCOC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)NC(=O)OC(C)(C)C)C(C)C1C.CCC(=O)CCC(=O)OC(C)C(NC(=O)CC)C(=O)NCCCC(=O)CC(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C.CCC(=O)NC(C(=O)NCCCC(=O)CC(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)C(C)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C112H179N4O26P.C109H170N2O27.C96H151NO23/c1-16-103(121)115-104(92(15)142-143(138-73-42-59-113)116(81(2)3)82(4)5)105(122)114-60-41-58-99(120)74-112(78-129-67-43-64-126-61-38-32-55-96(117)52-29-20-35-70-132-109-89(12)83(6)86(9)100(139-109)75-135-106(123)93-46-23-17-24-47-93,79-130-68-44-65-127-62-39-33-56-97(118)53-30-21-36-71-133-110-90(13)84(7)87(10)101(140-110)76-136-107(124)94-48-25-18-26-49-94)80-131-69-45-66-128-63-40-34-57-98(119)54-31-22-37-72-134-111-91(14)85(8)88(11)102(141-111)77-137-108(125)95-50-27-19-28-51-95;1-13-91(112)56-57-100(118)135-87(12)101(111-99(117)14-2)102(119)110-58-39-55-95(116)71-109(75-126-65-40-62-123-59-36-30-52-92(113)49-27-18-33-68-129-106-84(9)78(3)81(6)96(136-106)72-132-103(120)88-43-21-15-22-44-88,76-127-66-41-63-124-60-37-31-53-93(114)50-28-19-34-69-130-107-85(10)79(4)82(7)97(137-107)73-133-104(121)89-45-23-16-24-46-89)77-128-67-42-64-125-61-38-32-54-94(115)51-29-20-35-70-131-108-86(11)80(5)83(8)98(138-108)74-134-105(122)90-47-25-17-26-48-90;1-70-73(4)85(64-114-88(101)79-40-19-13-20-41-79)117-91(76(70)7)111-61-31-16-25-46-82(98)49-28-34-52-105-55-37-58-108-67-96(97-94(104)120-95(10,11)12,68-109-59-38-56-106-53-35-29-50-83(99)47-26-17-32-62-112-92-77(8)71(2)74(5)86(118-92)65-115-89(102)80-42-21-14-22-43-80)69-110-60-39-57-107-54-36-30-51-84(100)48-27-18-33-63-113-93-78(9)72(3)75(6)87(119-93)66-116-90(103)81-44-23-15-24-45-81/h17-19,23-28,46-51,81-92,100-102,104,109-111H,16,20-22,29-45,52-58,60-80H2,1-15H3,(H,114,122)(H,115,121);15-17,21-26,43-48,78-87,96-98,101,106-108H,13-14,18-20,27-42,49-77H2,1-12H3,(H,110,119)(H,111,117);13-15,19-24,40-45,70-78,85-87,91-93H,16-18,25-39,46-69H2,1-12H3,(H,97,104)
InChIKeyZHFBXZJAMLWMEM-UHFFFAOYSA-N
XLogP56.14
TPSA1000.34 Ų
H-Bond Donors5
H-Bond Acceptors78
Rotatable Bonds223
Heavy Atoms401
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005656.43
LogP ≤ 556.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1078

Analyze [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The IUPAC name of [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 165106880) is [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The canonical SMILES for [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is CC1C(COC(=O)c2ccccc2)OC(OCCCCCC(=O)CCCCOCCCOCC(COCCCOCCCCC(=O)CCCCCOC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)(COCCCOCCCCC(=O)CCCCCOC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)NC(=O)OC(C)(C)C)C(C)C1C.CCC(=O)CCC(=O)OC(C)C(NC(=O)CC)C(=O)NCCCC(=O)CC(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C.CCC(=O)NC(C(=O)NCCCC(=O)CC(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)(COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)COCCCOCCCCC(=O)CCCCCOC1OC(COC(=O)c2ccccc2)C(C)C(C)C1C)C(C)OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The InChIKey is ZHFBXZJAMLWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H179N4O26P.C109H170N2O27.C96H151NO23/c1-16-103(121)115-104(92(15)142-143(138-73-42-59-113)116(81(2)3)82(4)5)105(122)114-60-41-58-99(120)74-112(78-129-67-43-64-126-61-38-32-55-96(117)52-29-20-35-70-132-109-89(12)83(6)86(9)100(139-109)75-135-106(123)93-46-23-17-24-47-93,79-130-68-44-65-127-62-39-33-56-97(118)53-30-21-36-71-133-110-90(13)84(7)87(10)101(140-110)76-136-107(124)94-48-25-18-26-49-94)80-131-69-45-66-128-63-40-34-57-98(119)54-31-22-37-72-134-111-91(14)85(8)88(11)102(141-111)77-137-108(125)95-50-27-19-28-51-95;1-13-91(112)56-57-100(118)135-87(12)101(111-99(117)14-2)102(119)110-58-39-55-95(116)71-109(75-126-65-40-62-123-59-36-30-52-92(113)49-27-18-33-68-129-106-84(9)78(3)81(6)96(136-106)72-132-103(120)88-43-21-15-22-44-88,76-127-66-41-63-124-60-37-31-53-93(114)50-28-19-34-69-130-107-85(10)79(4)82(7)97(137-107)73-133-104(121)89-45-23-16-24-46-89)77-128-67-42-64-125-61-38-32-54-94(115)51-29-20-35-70-131-108-86(11)80(5)83(8)98(138-108)74-134-105(122)90-47-25-17-26-48-90;1-70-73(4)85(64-114-88(101)79-40-19-13-20-41-79)117-91(76(70)7)111-61-31-16-25-46-82(98)49-28-34-52-105-55-37-58-108-67-96(97-94(104)120-95(10,11)12,68-109-59-38-56-106-53-35-29-50-83(99)47-26-17-32-62-112-92-77(8)71(2)74(5)86(118-92)65-115-89(102)80-42-21-14-22-43-80)69-110-60-39-57-107-54-36-30-51-84(100)48-27-18-33-63-113-93-78(9)72(3)75(6)87(119-93)66-116-90(103)81-44-23-15-24-45-81/h17-19,23-28,46-51,81-92,100-102,104,109-111H,16,20-22,29-45,52-58,60-80H2,1-15H3,(H,114,122)(H,115,121);15-17,21-26,43-48,78-87,96-98,101,106-108H,13-14,18-20,27-42,49-77H2,1-12H3,(H,110,119)(H,111,117);13-15,19-24,40-45,70-78,85-87,91-93H,16-18,25-39,46-69H2,1-12H3,(H,97,104).
What are the key properties of [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
[6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 5656.43 g/mol, XLogP of 56.14, 223 rotatable bonds, 5 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[10-[3-[3-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxy]-2-[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-7-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(propanoylamino)butanoyl]amino]-4-oxoheptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[10-[3-[2,2-bis[3-[10-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-5-oxodecoxy]propoxymethyl]-4-oxo-7-[[3-(4-oxohexanoyloxy)-2-(propanoylamino)butanoyl]amino]heptoxy]propoxy]-6-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 165106880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).