About [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol
[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol (PubChem CID 159900210) has the molecular formula C226H356N6O55
and a molecular weight of 4037.32 g/mol. Its IUPAC name is [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol.
Frequently Asked Questions
What is the IUPAC name of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol?
The IUPAC name of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol (CID 159900210) is [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol.
What is the SMILES notation for [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol?
The canonical SMILES for [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol is CC(=O)OCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)CC(=O)CCCCCCCCCCC(=O)O)C(C)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol?
The InChIKey is NVVXPONADUXSKH-AKLPLIBQSA-N. The full InChI is InChI=1S/C113H177N3O27.C87H150N2O24.C26H29NO4/c1-79-82(4)103(73-137-88(10)117)141-109(85(79)7)134-63-35-32-45-95(120)41-27-22-29-43-97(122)58-66-131-76-112(77-132-67-59-98(123)44-30-23-28-42-96(121)46-33-36-64-135-110-86(8)80(2)83(5)104(142-110)74-138-89(11)118,78-133-68-60-107(127)115-62-38-61-114-106(126)48-34-37-65-136-111-87(9)81(3)84(6)105(143-111)75-139-90(12)119)70-99(124)47-26-19-17-15-16-18-20-31-49-108(128)116-71-100(125)69-94(116)72-140-113(91-39-24-21-25-40-91,92-50-54-101(129-13)55-51-92)93-52-56-102(130-14)57-53-93;1-61-64(4)78(55-108-70(10)90)111-84(67(61)7)105-48-30-27-38-73(93)34-22-19-24-36-75(95)43-51-102-58-87(54-77(97)40-21-17-15-13-14-16-18-26-42-83(100)101,59-103-52-44-76(96)37-25-20-23-35-74(94)39-28-31-49-106-85-68(8)62(2)65(5)79(112-85)56-109-71(11)91)60-104-53-45-82(99)89-47-33-46-88-81(98)41-29-32-50-107-86-69(9)63(3)66(6)80(113-86)57-110-72(12)92;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22/h21,24-25,39-40,50-57,79-87,94,100,103-105,109-111,125H,15-20,22-23,26-38,41-49,58-78H2,1-14H3,(H,114,126)(H,115,127);61-69,78-80,84-86H,13-60H2,1-12H3,(H,88,98)(H,89,99)(H,100,101);3-15,22-23,27-28H,16-18H2,1-2H3/t79?,80?,81?,82?,83?,84?,85?,86?,87?,94-,100+,103?,104?,105?,109?,110?,111?,112?;;22-,23+/m0.0/s1.
What are the key properties of [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol?
[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol has a molecular weight of 4037.32 g/mol, XLogP of 35.81, 152 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 159900210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).