[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione

C238H366N14O66 — CID 158033454

IUPAC[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1
InChIInChI=1S/C119H183N7O33.C115H179N7O30.C4H4O3/c1-80-83(4)112(122-86(7)127)115(157-103(80)74-152-89(10)130)149-65-35-32-45-96(133)41-26-22-28-43-98(135)60-68-146-77-118(78-147-69-61-99(136)44-29-23-27-42-97(134)46-33-36-66-150-116-113(123-87(8)128)84(5)81(2)104(158-116)75-153-90(11)131,79-148-70-62-107(138)121-64-38-63-120-106(137)47-34-37-67-151-117-114(124-88(9)129)85(6)82(3)105(159-117)76-154-91(12)132)125-108(139)48-30-19-17-15-16-18-20-31-49-109(140)126-72-102(156-111(143)59-58-110(141)142)71-95(126)73-155-119(92-39-24-21-25-40-92,93-50-54-100(144-13)55-51-93)94-52-56-101(145-14)57-53-94;1-78-81(4)108(118-84(7)123)111(150-101(78)72-146-87(10)126)143-63-35-32-45-94(129)41-26-22-28-43-96(131)58-66-140-75-114(76-141-67-59-97(132)44-29-23-27-42-95(130)46-33-36-64-144-112-109(119-85(8)124)82(5)79(2)102(151-112)73-147-88(11)127,77-142-68-60-105(135)117-62-38-61-116-104(134)47-34-37-65-145-113-110(120-86(9)125)83(6)80(3)103(152-113)74-148-89(12)128)121-106(136)48-30-19-17-15-16-18-20-31-49-107(137)122-70-98(133)69-93(122)71-149-115(90-39-24-21-25-40-90,91-50-54-99(138-13)55-51-91)92-52-56-100(139-14)57-53-92;5-3-1-2-4(6)7-3/h21,24-25,39-40,50-57,80-85,95,102-105,112-117H,15-20,22-23,26-38,41-49,58-79H2,1-14H3,(H,120,137)(H,121,138)(H,122,127)(H,123,128)(H,124,129)(H,125,139)(H,141,142);21,24-25,39-40,50-57,78-83,93,98,101-103,108-113,133H,15-20,22-23,26-38,41-49,58-77H2,1-14H3,(H,116,134)(H,117,135)(H,118,123)(H,119,124)(H,120,125)(H,121,136);1-2H2/t80?,81?,82?,83?,84?,85?,95-,102+,103?,104?,105?,112?,113?,114?,115?,116?,117?,118?;78?,79?,80?,81?,82?,83?,93-,98+,101?,102?,103?,108?,109?,110?,111?,112?,113?,114?;/m00./s1
InChIKeyFHLOPAGFLXEJRN-ADAKSVMKSA-N
MW4479.58 g/mol
LogP27.28
Rot. Bonds160

About [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione

[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione (PubChem CID 158033454) has the molecular formula C238H366N14O66 and a molecular weight of 4479.58 g/mol. Its IUPAC name is [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione.

Molecular Properties

Compound Name[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione
PubChem CID158033454
Molecular FormulaC238H366N14O66
Molecular Weight4479.58 g/mol
Exact Mass4476.57
IUPAC Name[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1
InChIInChI=1S/C119H183N7O33.C115H179N7O30.C4H4O3/c1-80-83(4)112(122-86(7)127)115(157-103(80)74-152-89(10)130)149-65-35-32-45-96(133)41-26-22-28-43-98(135)60-68-146-77-118(78-147-69-61-99(136)44-29-23-27-42-97(134)46-33-36-66-150-116-113(123-87(8)128)84(5)81(2)104(158-116)75-153-90(11)131,79-148-70-62-107(138)121-64-38-63-120-106(137)47-34-37-67-151-117-114(124-88(9)129)85(6)82(3)105(159-117)76-154-91(12)132)125-108(139)48-30-19-17-15-16-18-20-31-49-109(140)126-72-102(156-111(143)59-58-110(141)142)71-95(126)73-155-119(92-39-24-21-25-40-92,93-50-54-100(144-13)55-51-93)94-52-56-101(145-14)57-53-94;1-78-81(4)108(118-84(7)123)111(150-101(78)72-146-87(10)126)143-63-35-32-45-94(129)41-26-22-28-43-96(131)58-66-140-75-114(76-141-67-59-97(132)44-29-23-27-42-95(130)46-33-36-64-144-112-109(119-85(8)124)82(5)79(2)102(151-112)73-147-88(11)127,77-142-68-60-105(135)117-62-38-61-116-104(134)47-34-37-65-145-113-110(120-86(9)125)83(6)80(3)103(152-113)74-148-89(12)128)121-106(136)48-30-19-17-15-16-18-20-31-49-107(137)122-70-98(133)69-93(122)71-149-115(90-39-24-21-25-40-90,91-50-54-99(138-13)55-51-91)92-52-56-100(139-14)57-53-92;5-3-1-2-4(6)7-3/h21,24-25,39-40,50-57,80-85,95,102-105,112-117H,15-20,22-23,26-38,41-49,58-79H2,1-14H3,(H,120,137)(H,121,138)(H,122,127)(H,123,128)(H,124,129)(H,125,139)(H,141,142);21,24-25,39-40,50-57,78-83,93,98,101-103,108-113,133H,15-20,22-23,26-38,41-49,58-77H2,1-14H3,(H,116,134)(H,117,135)(H,118,123)(H,119,124)(H,120,125)(H,121,136);1-2H2/t80?,81?,82?,83?,84?,85?,95-,102+,103?,104?,105?,112?,113?,114?,115?,116?,117?,118?;78?,79?,80?,81?,82?,83?,93-,98+,101?,102?,103?,108?,109?,110?,111?,112?,113?,114?;/m00./s1
InChIKeyFHLOPAGFLXEJRN-ADAKSVMKSA-N
XLogP27.28
TPSA1032.90 Ų
H-Bond Donors14
H-Bond Acceptors65
Rotatable Bonds160
Heavy Atoms318
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004479.58
LogP ≤ 527.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1065

Analyze [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione?
The IUPAC name of [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione (CID 158033454) is [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione.
What is the SMILES notation for [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione?
The canonical SMILES for [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.
What is the InChIKey of [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione?
The InChIKey is FHLOPAGFLXEJRN-ADAKSVMKSA-N. The full InChI is InChI=1S/C119H183N7O33.C115H179N7O30.C4H4O3/c1-80-83(4)112(122-86(7)127)115(157-103(80)74-152-89(10)130)149-65-35-32-45-96(133)41-26-22-28-43-98(135)60-68-146-77-118(78-147-69-61-99(136)44-29-23-27-42-97(134)46-33-36-66-150-116-113(123-87(8)128)84(5)81(2)104(158-116)75-153-90(11)131,79-148-70-62-107(138)121-64-38-63-120-106(137)47-34-37-67-151-117-114(124-88(9)129)85(6)82(3)105(159-117)76-154-91(12)132)125-108(139)48-30-19-17-15-16-18-20-31-49-109(140)126-72-102(156-111(143)59-58-110(141)142)71-95(126)73-155-119(92-39-24-21-25-40-92,93-50-54-100(144-13)55-51-93)94-52-56-101(145-14)57-53-94;1-78-81(4)108(118-84(7)123)111(150-101(78)72-146-87(10)126)143-63-35-32-45-94(129)41-26-22-28-43-96(131)58-66-140-75-114(76-141-67-59-97(132)44-29-23-27-42-95(130)46-33-36-64-144-112-109(119-85(8)124)82(5)79(2)102(151-112)73-147-88(11)127,77-142-68-60-105(135)117-62-38-61-116-104(134)47-34-37-65-145-113-110(120-86(9)125)83(6)80(3)103(152-113)74-148-89(12)128)121-106(136)48-30-19-17-15-16-18-20-31-49-107(137)122-70-98(133)69-93(122)71-149-115(90-39-24-21-25-40-90,91-50-54-99(138-13)55-51-91)92-52-56-100(139-14)57-53-92;5-3-1-2-4(6)7-3/h21,24-25,39-40,50-57,80-85,95,102-105,112-117H,15-20,22-23,26-38,41-49,58-79H2,1-14H3,(H,120,137)(H,121,138)(H,122,127)(H,123,128)(H,124,129)(H,125,139)(H,141,142);21,24-25,39-40,50-57,78-83,93,98,101-103,108-113,133H,15-20,22-23,26-38,41-49,58-77H2,1-14H3,(H,116,134)(H,117,135)(H,118,123)(H,119,124)(H,120,125)(H,121,136);1-2H2/t80?,81?,82?,83?,84?,85?,95-,102+,103?,104?,105?,112?,113?,114?,115?,116?,117?,118?;78?,79?,80?,81?,82?,83?,93-,98+,101?,102?,103?,108?,109?,110?,111?,112?,113?,114?;/m00./s1.
What are the key properties of [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione?
[5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione has a molecular weight of 4479.58 g/mol, XLogP of 27.28, 160 rotatable bonds, 14 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-6-[13-[2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]-5,11-dioxotridecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-[(3R,5S)-1-[12-[[1-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 158033454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).