9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid

C73H127N3O21 — CID 118490483

About 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid

9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid (PubChem CID 118490483) has the molecular formula C73H127N3O21 and a molecular weight of 1382.82 g/mol. Its IUPAC name is 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid.

Molecular Properties

• Compound Name: 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid
• PubChem CID: 118490483
• Molecular Formula: C73H127N3O21
• Molecular Weight: 1382.82 g/mol
• Exact Mass: 1381.90
• IUPAC Name: 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid
• SMILES: CC(C)(C)OC(=O)CCC(CCC(=O)O)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C73H127N3O21/c1-62(2,3)90-54(82)29-38-70(37-28-53(80)81,39-30-55(83)91-63(4,5)6)49-50(77)25-40-71(74,41-26-51(78)75-72(43-31-56(84)92-64(7,8)9,44-32-57(85)93-65(10,11)12)45-33-58(86)94-66(13,14)15)42-27-52(79)76-73(46-34-59(87)95-67(16,17)18,47-35-60(88)96-68(19,20)21)48-36-61(89)97-69(22,23)24/h25-49,74H2,1-24H3,(H,75,78)(H,76,79)(H,80,81)
• InChIKey: IRGNUYWCDCFWBO-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 348.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.82
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid?

The IUPAC name of 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid (CID 118490483) is 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid.

What is the SMILES notation for 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid?

The canonical SMILES for 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid is CC(C)(C)OC(=O)CCC(CCC(=O)O)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.

What is the InChIKey of 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid?

The InChIKey is IRGNUYWCDCFWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H127N3O21/c1-62(2,3)90-54(82)29-38-70(37-28-53(80)81,39-30-55(83)91-63(4,5)6)49-50(77)25-40-71(74,41-26-51(78)75-72(43-31-56(84)92-64(7,8)9,44-32-57(85)93-65(10,11)12)45-33-58(86)94-66(13,14)15)42-27-52(79)76-73(46-34-59(87)95-67(16,17)18,47-35-60(88)96-68(19,20)21)48-36-61(89)97-69(22,23)24/h25-49,74H2,1-24H3,(H,75,78)(H,76,79)(H,80,81).

What are the key properties of 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid?

9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid has a molecular weight of 1382.82 g/mol, XLogP of 12.52, 40 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid is sourced from PubChem (CID 118490483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).