8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate

C148H241F5N11O73P — CID 159668149

About 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate

8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate (PubChem CID 159668149) has the molecular formula C148H241F5N11O73P and a molecular weight of 3468.52 g/mol. Its IUPAC name is 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate
• PubChem CID: 159668149
• Molecular Formula: C148H241F5N11O73P
• Molecular Weight: 3468.52 g/mol
• Exact Mass: 3466.51
• IUPAC Name: 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate
• SMILES: CC.CC(=O)NC1C(OCCOCCOCCNC(=O)CCC(CCC(=O)COCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CCC(=O)COCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.COCCCCC(=O)CCCC(=O)NC(CCC(=O)COCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCC(=O)COCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C79H112F5N5O39.C60H105N5O30.C7H18NO4P.C2H6/c1-41(90)86-66-73(122-50(10)99)69(119-47(7)96)55(38-116-44(4)93)125-76(66)113-33-30-108-25-24-107-23-22-85-58(104)18-21-79(89-59(105)14-13-15-60(106)128-72-64(83)62(81)61(80)63(82)65(72)84,19-16-53(102)36-111-28-26-109-31-34-114-77-67(87-42(2)91)74(123-51(11)100)70(120-48(8)97)56(126-77)39-117-45(5)94)20-17-54(103)37-112-29-27-110-32-35-115-78-68(88-43(3)92)75(124-52(12)101)71(121-49(9)98)57(127-78)40-118-46(6)95;1-37(69)62-48-54(80)51(77)43(32-66)93-57(48)90-29-26-85-21-20-84-19-17-61-46(75)13-16-60(65-47(76)10-7-9-40(72)8-5-6-18-83-4,14-11-41(73)35-88-24-22-86-27-30-91-58-49(63-38(2)70)55(81)52(78)44(33-67)94-58)15-12-42(74)36-89-25-23-87-28-31-92-59-50(64-39(3)71)56(82)53(79)45(34-68)95-59;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h55-57,66-71,73-78H,13-40H2,1-12H3,(H,85,104)(H,86,90)(H,87,91)(H,88,92)(H,89,105);43-45,48-59,66-68,77-82H,5-36H2,1-4H3,(H,61,75)(H,62,69)(H,63,70)(H,64,71)(H,65,76);2-8H2,1H3,(H,9,10);1-2H3
• InChIKey: MTRGYVVOOLGANG-UHFFFAOYSA-N
• XLogP: -3.71
• TPSA: 1133.95 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 73
• Rotatable Bonds: 119
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3468.52
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	73

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate?

The IUPAC name of 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate (CID 159668149) is 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate.

What is the SMILES notation for 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate?

The canonical SMILES for 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate is CC.CC(=O)NC1C(OCCOCCOCCNC(=O)CCC(CCC(=O)COCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CCC(=O)COCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.COCCCCC(=O)CCCC(=O)NC(CCC(=O)COCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCC(=O)COCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.COP(=O)(O)OCCCCCCN.

What is the InChIKey of 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate?

The InChIKey is MTRGYVVOOLGANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H112F5N5O39.C60H105N5O30.C7H18NO4P.C2H6/c1-41(90)86-66-73(122-50(10)99)69(119-47(7)96)55(38-116-44(4)93)125-76(66)113-33-30-108-25-24-107-23-22-85-58(104)18-21-79(89-59(105)14-13-15-60(106)128-72-64(83)62(81)61(80)63(82)65(72)84,19-16-53(102)36-111-28-26-109-31-34-114-77-67(87-42(2)91)74(123-51(11)100)70(120-48(8)97)56(126-77)39-117-45(5)94)20-17-54(103)37-112-29-27-110-32-35-115-78-68(88-43(3)92)75(124-52(12)101)71(121-49(9)98)57(127-78)40-118-46(6)95;1-37(69)62-48-54(80)51(77)43(32-66)93-57(48)90-29-26-85-21-20-84-19-17-61-46(75)13-16-60(65-47(76)10-7-9-40(72)8-5-6-18-83-4,14-11-41(73)35-88-24-22-86-27-30-91-58-49(63-38(2)70)55(81)52(78)44(33-67)94-58)15-12-42(74)36-89-25-23-87-28-31-92-59-50(64-39(3)71)56(82)53(79)45(34-68)95-59;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h55-57,66-71,73-78H,13-40H2,1-12H3,(H,85,104)(H,86,90)(H,87,91)(H,88,92)(H,89,105);43-45,48-59,66-68,77-82H,5-36H2,1-4H3,(H,61,75)(H,62,69)(H,63,70)(H,64,71)(H,65,76);2-8H2,1H3,(H,9,10);1-2H3.

What are the key properties of 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate?

8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate has a molecular weight of 3468.52 g/mol, XLogP of -3.71, 119 rotatable bonds, 21 hydrogen bond donors, and 73 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[4-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxobutyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxooctanamide;6-aminohexyl methyl hydrogen phosphate;ethane;(2,3,4,5,6-pentafluorophenyl) 5-[[1,9-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-5-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,8-dioxononan-5-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 159668149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).