[(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C139H151N5O43 — CID 118248891

About [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 118248891) has the molecular formula C139H151N5O43 and a molecular weight of 2579.73 g/mol. Its IUPAC name is [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 118248891
• Molecular Formula: C139H151N5O43
• Molecular Weight: 2579.73 g/mol
• Exact Mass: 2577.98
• IUPAC Name: [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: NCCCCCC(=O)NC(CCOCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)(COCCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)COCCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C139H151N5O43/c140-68-39-13-38-64-113(147)144-139(67-74-167-93-114(148)143-71-77-163-80-83-166-86-89-172-138-123(187-135(160)107-62-36-12-37-63-107)120(184-132(157)104-56-30-9-31-57-104)117(181-129(154)101-50-24-6-25-51-101)110(178-138)92-175-126(151)98-44-18-3-19-45-98,94-168-72-65-111(145)141-69-75-161-78-81-164-84-87-170-136-121(185-133(158)105-58-32-10-33-59-105)118(182-130(155)102-52-26-7-27-53-102)115(179-127(152)99-46-20-4-21-47-99)108(176-136)90-173-124(149)96-40-14-1-15-41-96)95-169-73-66-112(146)142-70-76-162-79-82-165-85-88-171-137-122(186-134(159)106-60-34-11-35-61-106)119(183-131(156)103-54-28-8-29-55-103)116(180-128(153)100-48-22-5-23-49-100)109(177-137)91-174-125(150)97-42-16-2-17-43-97/h1-12,14-37,40-63,108-110,115-123,136-138H,13,38-39,64-95,140H2,(H,141,145)(H,142,146)(H,143,148)(H,144,147)/t108?,109?,110?,115-,116-,117-,118?,119?,120?,121-,122-,123-,136+,137+,138+,139?/m1/s1
• InChIKey: YOQOSBKBJYDAFL-WVKPVMKBSA-N
• XLogP: 12.85
• TPSA: 596.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 78
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2579.73
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 118248891) is [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is NCCCCCC(=O)NC(CCOCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)(COCCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)COCCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is YOQOSBKBJYDAFL-WVKPVMKBSA-N. The full InChI is InChI=1S/C139H151N5O43/c140-68-39-13-38-64-113(147)144-139(67-74-167-93-114(148)143-71-77-163-80-83-166-86-89-172-138-123(187-135(160)107-62-36-12-37-63-107)120(184-132(157)104-56-30-9-31-57-104)117(181-129(154)101-50-24-6-25-51-101)110(178-138)92-175-126(151)98-44-18-3-19-45-98,94-168-72-65-111(145)141-69-75-161-78-81-164-84-87-170-136-121(185-133(158)105-58-32-10-33-59-105)118(182-130(155)102-52-26-7-27-53-102)115(179-127(152)99-46-20-4-21-47-99)108(176-136)90-173-124(149)96-40-14-1-15-41-96)95-169-73-66-112(146)142-70-76-162-79-82-165-85-88-171-137-122(186-134(159)106-60-34-11-35-61-106)119(183-131(156)103-54-28-8-29-55-103)116(180-128(153)100-48-22-5-23-49-100)109(177-137)91-174-125(150)97-42-16-2-17-43-97/h1-12,14-37,40-63,108-110,115-123,136-138H,13,38-39,64-95,140H2,(H,141,145)(H,142,146)(H,143,148)(H,144,147)/t108?,109?,110?,115-,116-,117-,118?,119?,120?,121-,122-,123-,136+,137+,138+,139?/m1/s1.

What are the key properties of [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 2579.73 g/mol, XLogP of 12.85, 78 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,6S)-6-[2-[2-[2-[3-[2-(6-aminohexanoylamino)-4-[2-oxo-2-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]butoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 118248891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).