[4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid

C81H125IN7O42P — CID 170211105

About [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid

[4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid (PubChem CID 170211105) has the molecular formula C81H125IN7O42P and a molecular weight of 2026.78 g/mol. Its IUPAC name is [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid.

Molecular Properties

• Compound Name: [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid
• PubChem CID: 170211105
• Molecular Formula: C81H125IN7O42P
• Molecular Weight: 2026.78 g/mol
• Exact Mass: 2025.66
• IUPAC Name: [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid
• SMILES: CC(=O)N[C@@H]1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@H]2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)(COCCC(=O)NCCOCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)CCc2ccc(OP(=O)(O)I)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C81H125IN7O42P/c1-49(90)87-72-77(126-58(10)99)75(124-56(8)97)64(44-120-52(4)93)129-79(72)117-40-37-111-32-24-85-68(103)19-28-114-47-81(89-70(105)21-26-108-34-35-109-30-22-83-66(101)17-14-60-12-15-61(16-13-60)131-132(82,106)107,46-113-27-18-67(102)84-23-31-110-36-39-116-71-42-62(122-54(6)95)74(123-55(7)96)63(128-71)43-119-51(3)92)48-115-29-20-69(104)86-25-33-112-38-41-118-80-73(88-50(2)91)78(127-59(11)100)76(125-57(9)98)65(130-80)45-121-53(5)94/h12-13,15-16,62-65,71-80H,14,17-48H2,1-11H3,(H,83,101)(H,84,102)(H,85,103)(H,86,104)(H,87,90)(H,88,91)(H,89,105)(H,106,107)/t62-,63-,64-,65-,71-,72+,73+,74-,75-,76-,77+,78+,79-,80+,81?/m1/s1
• InChIKey: RLZVQVZMPSJYQR-IYHQJCGFSA-N
• XLogP: -1.55
• TPSA: 616.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 65
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.78
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid?

The IUPAC name of [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid (CID 170211105) is [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid.

What is the SMILES notation for [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid?

The canonical SMILES for [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid is CC(=O)N[C@@H]1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@H]2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)(COCCC(=O)NCCOCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)CCc2ccc(OP(=O)(O)I)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid?

The InChIKey is RLZVQVZMPSJYQR-IYHQJCGFSA-N. The full InChI is InChI=1S/C81H125IN7O42P/c1-49(90)87-72-77(126-58(10)99)75(124-56(8)97)64(44-120-52(4)93)129-79(72)117-40-37-111-32-24-85-68(103)19-28-114-47-81(89-70(105)21-26-108-34-35-109-30-22-83-66(101)17-14-60-12-15-61(16-13-60)131-132(82,106)107,46-113-27-18-67(102)84-23-31-110-36-39-116-71-42-62(122-54(6)95)74(123-55(7)96)63(128-71)43-119-51(3)92)48-115-29-20-69(104)86-25-33-112-38-41-118-80-73(88-50(2)91)78(127-59(11)100)76(125-57(9)98)65(130-80)45-121-53(5)94/h12-13,15-16,62-65,71-80H,14,17-48H2,1-11H3,(H,83,101)(H,84,102)(H,85,103)(H,86,104)(H,87,90)(H,88,91)(H,89,105)(H,106,107)/t62-,63-,64-,65-,71-,72+,73+,74-,75-,76-,77+,78+,79-,80+,81?/m1/s1.

What are the key properties of [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid?

[4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid has a molecular weight of 2026.78 g/mol, XLogP of -1.55, 65 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[2-[3-[[1-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]phenoxy]-iodophosphinic acid is sourced from PubChem (CID 170211105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).