[(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane

C136H197N11O41S — CID 163772608

About [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane

[(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane (PubChem CID 163772608) has the molecular formula C136H197N11O41S and a molecular weight of 2675.18 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane
• PubChem CID: 163772608
• Molecular Formula: C136H197N11O41S
• Molecular Weight: 2675.18 g/mol
• Exact Mass: 2673.35
• IUPAC Name: [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane
• SMILES: C.CC(=O)NC1[C@H](OCCCCC(=O)NCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.NCCCCCCCN(CCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]CSC
• InChI: InChI=1S/C85H119N7O30.C29H39N3.C19H29NO11.C2H6S.CH4/c1-52(93)88-73-79(117-61(10)102)76(114-58(7)99)67(49-111-55(4)96)120-82(73)108-46-25-22-37-70(105)86-40-28-42-91(72(107)39-24-27-48-110-84-75(90-54(3)95)81(119-63(12)104)78(116-60(9)101)69(122-84)51-113-57(6)98)43-30-45-92(85(64-31-16-13-17-32-64,65-33-18-14-19-34-65)66-35-20-15-21-36-66)44-29-41-87-71(106)38-23-26-47-109-83-74(89-53(2)94)80(118-62(11)103)77(115-59(8)100)68(121-83)50-112-56(5)97;30-22-13-2-1-3-14-24-32(25-15-23-31)29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28;1-10(21)20-16-18(30-13(4)24)17(29-12(3)23)14(9-28-11(2)22)31-19(16)27-8-6-5-7-15(25)26;1-3-2;/h13-21,31-36,67-69,73-84H,22-30,37-51H2,1-12H3,(H,86,105)(H,87,106)(H,88,93)(H,89,94)(H,90,95);4-12,16-21H,1-3,13-15,22-25,30-31H2;14,16-19H,5-9H2,1-4H3,(H,20,21)(H,25,26);1-2H3;1H4/t67?,68?,69?,73?,74?,75?,76-,77-,78-,79+,80+,81+,82+,83+,84+;;14?,16?,17-,18+,19+;;/m0.0../s1/i;;;1D
• InChIKey: MHSRLDXWULFYOT-AOIXVOMGSA-N
• XLogP: 11.11
• TPSA: 680.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 75
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2675.18
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane?

The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane (CID 163772608) is [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane.

What is the SMILES notation for [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane?

The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane is C.CC(=O)NC1[C@H](OCCCCC(=O)NCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)NC1[C@H](OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.NCCCCCCCN(CCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]CSC.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane?

The InChIKey is MHSRLDXWULFYOT-AOIXVOMGSA-N. The full InChI is InChI=1S/C85H119N7O30.C29H39N3.C19H29NO11.C2H6S.CH4/c1-52(93)88-73-79(117-61(10)102)76(114-58(7)99)67(49-111-55(4)96)120-82(73)108-46-25-22-37-70(105)86-40-28-42-91(72(107)39-24-27-48-110-84-75(90-54(3)95)81(119-63(12)104)78(116-60(9)101)69(122-84)51-113-57(6)98)43-30-45-92(85(64-31-16-13-17-32-64,65-33-18-14-19-34-65)66-35-20-15-21-36-66)44-29-41-87-71(106)38-23-26-47-109-83-74(89-53(2)94)80(118-62(11)103)77(115-59(8)100)68(121-83)50-112-56(5)97;30-22-13-2-1-3-14-24-32(25-15-23-31)29(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28;1-10(21)20-16-18(30-13(4)24)17(29-12(3)23)14(9-28-11(2)22)31-19(16)27-8-6-5-7-15(25)26;1-3-2;/h13-21,31-36,67-69,73-84H,22-30,37-51H2,1-12H3,(H,86,105)(H,87,106)(H,88,93)(H,89,94)(H,90,95);4-12,16-21H,1-3,13-15,22-25,30-31H2;14,16-19H,5-9H2,1-4H3,(H,20,21)(H,25,26);1-2H3;1H4/t67?,68?,69?,73?,74?,75?,76-,77-,78-,79+,80+,81+,82+,83+,84+;;14?,16?,17-,18+,19+;;/m0.0../s1/i;;;1D;.

What are the key properties of [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane?

[(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane has a molecular weight of 2675.18 g/mol, XLogP of 11.11, 75 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid;N'-(3-aminopropyl)-N'-tritylheptane-1,7-diamine;deuterio(methylsulfanyl)methane;methane is sourced from PubChem (CID 163772608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).