[4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate

C92H161N7O32S2 — CID 167614908

About [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate

[4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate (PubChem CID 167614908) has the molecular formula C92H161N7O32S2 and a molecular weight of 1941.45 g/mol. Its IUPAC name is [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate.

Molecular Properties

• Compound Name: [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate
• PubChem CID: 167614908
• Molecular Formula: C92H161N7O32S2
• Molecular Weight: 1941.45 g/mol
• Exact Mass: 1940.06
• IUPAC Name: [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate
• SMILES: COC[C@H]1C[C@H](OC)CN1C(=O)CCCCC(=O)CCC(C)(C)SSCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C92H161N7O32S2/c1-62(103)96-78-84(117)81(114)70(58-100)129-87(78)125-48-25-33-66(106)31-17-11-8-16-24-47-95-90(120)128-53-30-43-92(56-68(108)40-54-132-133-91(4,5)44-39-67(107)32-20-21-36-75(111)99-57-69(122-7)55-65(99)61-121-6,41-28-51-123-76(112)37-18-12-9-14-22-45-93-73(109)34-26-49-126-88-79(97-63(2)104)85(118)82(115)71(59-101)130-88)42-29-52-124-77(113)38-19-13-10-15-23-46-94-74(110)35-27-50-127-89-80(98-64(3)105)86(119)83(116)72(60-102)131-89/h65,69-72,78-89,100-102,114-119H,8-61H2,1-7H3,(H,93,109)(H,94,110)(H,95,120)(H,96,103)(H,97,104)(H,98,105)/t65-,69+,70?,71?,72?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,92?/m1/s1
• InChIKey: QAUSMHFRWREPOT-CKESBSQQSA-N
• XLogP: 4.85
• TPSA: 563.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 75
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.45
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate?

The IUPAC name of [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate (CID 167614908) is [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate.

What is the SMILES notation for [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate?

The canonical SMILES for [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate is COC[C@H]1C[C@H](OC)CN1C(=O)CCCCC(=O)CCC(C)(C)SSCCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate?

The InChIKey is QAUSMHFRWREPOT-CKESBSQQSA-N. The full InChI is InChI=1S/C92H161N7O32S2/c1-62(103)96-78-84(117)81(114)70(58-100)129-87(78)125-48-25-33-66(106)31-17-11-8-16-24-47-95-90(120)128-53-30-43-92(56-68(108)40-54-132-133-91(4,5)44-39-67(107)32-20-21-36-75(111)99-57-69(122-7)55-65(99)61-121-6,41-28-51-123-76(112)37-18-12-9-14-22-45-93-73(109)34-26-49-126-88-79(97-63(2)104)85(118)82(115)71(59-101)130-88)42-29-52-124-77(113)38-19-13-10-15-23-46-94-74(110)35-27-50-127-89-80(98-64(3)105)86(119)83(116)72(60-102)131-89/h65,69-72,78-89,100-102,114-119H,8-61H2,1-7H3,(H,93,109)(H,94,110)(H,95,120)(H,96,103)(H,97,104)(H,98,105)/t65-,69+,70?,71?,72?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,92?/m1/s1.

What are the key properties of [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate?

[4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate has a molecular weight of 1941.45 g/mol, XLogP of 4.85, 75 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]-6-oxooctyl] 8-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]octanoate is sourced from PubChem (CID 167614908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).