[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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C120H192N5O30P — CID 159963768

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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 159963768) has the molecular formula C120H192N5O30P and a molecular weight of 2215.83 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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 159963768
• Molecular Formula: C120H192N5O30P
• Molecular Weight: 2215.83 g/mol
• Exact Mass: 2214.34
• IUPAC Name: [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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OCCCCOC(C)OCC(CNC(=O)CCCCC(=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)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C120H192N5O30P/c1-84(2)125(85(3)4)156(151-71-39-63-121)155-109(77-149-98(17)142-66-37-38-70-150-120(99-41-23-20-24-42-99,100-52-56-107(137-18)57-53-100)101-54-58-108(138-19)59-55-101)76-124-114(135)50-30-29-49-106(133)75-119(81-139-72-60-104(131)45-27-21-25-43-102(129)47-31-34-67-143-116-92(11)86(5)89(8)110(152-116)78-146-95(14)126,82-140-73-61-105(132)46-28-22-26-44-103(130)48-32-35-68-144-117-93(12)87(6)90(9)111(153-117)79-147-96(15)127)83-141-74-62-115(136)123-65-40-64-122-113(134)51-33-36-69-145-118-94(13)88(7)91(10)112(154-118)80-148-97(16)128/h20,23-24,41-42,52-59,84-94,98,109-112,116-118H,21-22,25-40,43-51,60-62,64-83H2,1-19H3,(H,122,134)(H,123,136)(H,124,135)
• InChIKey: ODQXFVLBRQYDME-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 426.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 87
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2215.83
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 159963768) 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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is COc1ccc(C(OCCCCOC(C)OCC(CNC(=O)CCCCC(=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)OP(OCCC#N)N(C(C)C)C(C)C)(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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is ODQXFVLBRQYDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H192N5O30P/c1-84(2)125(85(3)4)156(151-71-39-63-121)155-109(77-149-98(17)142-66-37-38-70-150-120(99-41-23-20-24-42-99,100-52-56-107(137-18)57-53-100)101-54-58-108(138-19)59-55-101)76-124-114(135)50-30-29-49-106(133)75-119(81-139-72-60-104(131)45-27-21-25-43-102(129)47-31-34-67-143-116-92(11)86(5)89(8)110(152-116)78-146-95(14)126,82-140-73-61-105(132)46-28-22-26-44-103(130)48-32-35-68-144-117-93(12)87(6)90(9)111(153-117)79-147-96(15)127)83-141-74-62-115(136)123-65-40-64-122-113(134)51-33-36-69-145-118-94(13)88(7)91(10)112(154-118)80-148-97(16)128/h20,23-24,41-42,52-59,84-94,98,109-112,116-118H,21-22,25-40,43-51,60-62,64-83H2,1-19H3,(H,122,134)(H,123,136)(H,124,135).

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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 2215.83 g/mol, XLogP of 19.62, 87 rotatable bonds, 3 hydrogen bond donors, and 32 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]-9-[[3-[1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxy]ethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]amino]-4,9-dioxononoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159963768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).