bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane

C179H324N8O60S4 — CID 162085382

About bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane

bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane (PubChem CID 162085382) has the molecular formula C179H324N8O60S4 and a molecular weight of 3676.83 g/mol. Its IUPAC name is bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane.

Molecular Properties

• Compound Name: bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane
• PubChem CID: 162085382
• Molecular Formula: C179H324N8O60S4
• Molecular Weight: 3676.83 g/mol
• Exact Mass: 3674.14
• IUPAC Name: bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane
• SMILES: C.CCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)COC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.CCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)COC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.CCOCCOCCSSCCCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC.CCSSCCCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC
• InChI: InChI=1S/2C69H123N3O25.C22H41NO6S2.C18H33NO4S2.CH4/c2*1-5-50(76)42-69(46-94-68(88)72-36-20-14-6-9-15-26-51(77)27-21-37-91-65-47(2)59(82)62(85)52(43-73)95-65,32-24-40-89-57(80)30-16-10-7-12-18-34-70-55(78)28-22-38-92-66-48(3)60(83)63(86)53(44-74)96-66)33-25-41-90-58(81)31-17-11-8-13-19-35-71-56(79)29-23-39-93-67-49(4)61(84)64(87)54(45-75)97-67;1-4-28-11-12-29-13-15-31-30-14-7-9-20(24)8-5-6-10-22(25)23-17-21(27-3)16-19(23)18-26-2;1-4-24-25-11-7-9-16(20)8-5-6-10-18(21)19-13-17(23-3)12-15(19)14-22-2;/h2*47-49,52-54,59-67,73-75,82-87H,5-46H2,1-4H3,(H,70,78)(H,71,79)(H,72,88);19,21H,4-18H2,1-3H3;15,17H,4-14H2,1-3H3;1H4/t;;19-,21+;15-,17+;/m..11./s1
• InChIKey: ZCWVDVLEWHOHSX-CROVQIQWSA-N
• XLogP: 16.10
• TPSA: 971.58 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 64
• Rotatable Bonds: 144
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3676.83
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	64

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 bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane?

The IUPAC name of bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane (CID 162085382) is bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane.

What is the SMILES notation for bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane?

The canonical SMILES for bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane is C.CCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)COC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.CCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)COC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.CCOCCOCCSSCCCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC.CCSSCCCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC.

What is the InChIKey of bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane?

The InChIKey is ZCWVDVLEWHOHSX-CROVQIQWSA-N. The full InChI is InChI=1S/2C69H123N3O25.C22H41NO6S2.C18H33NO4S2.CH4/c2*1-5-50(76)42-69(46-94-68(88)72-36-20-14-6-9-15-26-51(77)27-21-37-91-65-47(2)59(82)62(85)52(43-73)95-65,32-24-40-89-57(80)30-16-10-7-12-18-34-70-55(78)28-22-38-92-66-48(3)60(83)63(86)53(44-74)96-66)33-25-41-90-58(81)31-17-11-8-13-19-35-71-56(79)29-23-39-93-67-49(4)61(84)64(87)54(45-75)97-67;1-4-28-11-12-29-13-15-31-30-14-7-9-20(24)8-5-6-10-22(25)23-17-21(27-3)16-19(23)18-26-2;1-4-24-25-11-7-9-16(20)8-5-6-10-18(21)19-13-17(23-3)12-15(19)14-22-2;/h2*47-49,52-54,59-67,73-75,82-87H,5-46H2,1-4H3,(H,70,78)(H,71,79)(H,72,88);19,21H,4-18H2,1-3H3;15,17H,4-14H2,1-3H3;1H4/t;;19-,21+;15-,17+;/m..11./s1.

What are the key properties of bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane?

bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane has a molecular weight of 3676.83 g/mol, XLogP of 16.10, 144 rotatable bonds, 24 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxymethyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate);9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;9-(ethyldisulfanyl)-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]nonane-1,6-dione;methane is sourced from PubChem (CID 162085382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).