[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate

C64H115N5O23 — CID 159717673

About [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate

[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate (PubChem CID 159717673) has the molecular formula C64H115N5O23 and a molecular weight of 1322.64 g/mol. Its IUPAC name is [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate
• PubChem CID: 159717673
• Molecular Formula: C64H115N5O23
• Molecular Weight: 1322.64 g/mol
• Exact Mass: 1321.80
• IUPAC Name: [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate
• SMILES: COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)CC(=O)C(CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(OC(C)=O)C(O)C1C
• InChI: InChI=1S/C64H115N5O23/c1-41-55(79)58(82)48(38-70)90-62(41)86-34-19-7-11-26-51(75)65-29-17-14-23-45(61(84)68-31-16-6-10-25-53(77)67-32-22-33-85-5)37-47(74)46(69-54(78)28-13-9-21-36-88-64-43(3)57(81)60(89-44(4)73)50(40-72)92-64)24-15-18-30-66-52(76)27-12-8-20-35-87-63-42(2)56(80)59(83)49(39-71)91-63/h41-43,45-46,48-50,55-60,62-64,70-72,79-83H,6-40H2,1-5H3,(H,65,75)(H,66,76)(H,67,77)(H,68,84)(H,69,78)
• InChIKey: ZHKHAMCXPKJGQA-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 415.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.64
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate?

The IUPAC name of [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate (CID 159717673) is [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate.

What is the SMILES notation for [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate?

The canonical SMILES for [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate is COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)CC(=O)C(CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(OC(C)=O)C(O)C1C.

What is the InChIKey of [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate?

The InChIKey is ZHKHAMCXPKJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H115N5O23/c1-41-55(79)58(82)48(38-70)90-62(41)86-34-19-7-11-26-51(75)65-29-17-14-23-45(61(84)68-31-16-6-10-25-53(77)67-32-22-33-85-5)37-47(74)46(69-54(78)28-13-9-21-36-88-64-43(3)57(81)60(89-44(4)73)50(40-72)92-64)24-15-18-30-66-52(76)27-12-8-20-35-87-63-42(2)56(80)59(83)49(39-71)91-63/h41-43,45-46,48-50,55-60,62-64,70-72,79-83H,6-40H2,1-5H3,(H,65,75)(H,66,76)(H,67,77)(H,68,84)(H,69,78).

What are the key properties of [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate?

[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate has a molecular weight of 1322.64 g/mol, XLogP of 0.98, 50 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 159717673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).