methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate

C43H78N2O28 — CID 10486308

About methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate

methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate (PubChem CID 10486308) has the molecular formula C43H78N2O28 and a molecular weight of 1071.08 g/mol. Its IUPAC name is methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate
• PubChem CID: 10486308
• Molecular Formula: C43H78N2O28
• Molecular Weight: 1071.08 g/mol
• Exact Mass: 1070.47
• IUPAC Name: methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)NCC(=O)NC(COCOCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)(COCOCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COCOCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C43H78N2O28/c1-61-30(51)8-3-2-7-28(49)44-15-29(50)45-43(19-65-22-62-9-4-12-68-40-37(58)34(55)31(52)25(16-46)71-40,20-66-23-63-10-5-13-69-41-38(59)35(56)32(53)26(17-47)72-41)21-67-24-64-11-6-14-70-42-39(60)36(57)33(54)27(18-48)73-42/h25-27,31-42,46-48,52-60H,2-24H2,1H3,(H,44,49)(H,45,50)/t25-,26-,27-,31+,32+,33+,34+,35+,36+,37-,38-,39?,40-,41-,42-/m1/s1
• InChIKey: JXBDOSBYZLOIGT-CSIVZYJGSA-N
• XLogP: -7.72
• TPSA: 438.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.08
LogP ≤ 5	-7.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The IUPAC name of methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate (CID 10486308) is methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)NCC(=O)NC(COCOCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)(COCOCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COCOCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The InChIKey is JXBDOSBYZLOIGT-CSIVZYJGSA-N. The full InChI is InChI=1S/C43H78N2O28/c1-61-30(51)8-3-2-7-28(49)44-15-29(50)45-43(19-65-22-62-9-4-12-68-40-37(58)34(55)31(52)25(16-46)71-40,20-66-23-63-10-5-13-69-41-38(59)35(56)32(53)26(17-47)72-41)21-67-24-64-11-6-14-70-42-39(60)36(57)33(54)27(18-48)73-42/h25-27,31-42,46-48,52-60H,2-24H2,1H3,(H,44,49)(H,45,50)/t25-,26-,27-,31+,32+,33+,34+,35+,36+,37-,38-,39?,40-,41-,42-/m1/s1.

What are the key properties of methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate has a molecular weight of 1071.08 g/mol, XLogP of -7.72, 38 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[[1,3-bis[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxy]-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxymethoxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate is sourced from PubChem (CID 10486308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).