[3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate

C47H83N7O15 — CID 159555547

About [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate

[3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate (PubChem CID 159555547) has the molecular formula C47H83N7O15 and a molecular weight of 986.21 g/mol. Its IUPAC name is [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate.

Molecular Properties

• Compound Name: [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate
• PubChem CID: 159555547
• Molecular Formula: C47H83N7O15
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.59
• IUPAC Name: [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCC[C@@H](NC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C(=O)CCCCCCC(=O)NCCCCCCN=[N+]=[N-])CC(CO)C(OC(C)=O)C1O
• InChI: InChI=1S/C47H83N7O15/c1-31-43(63)44(64)38(30-56)69-47(31)67-27-17-12-22-41(62)53-35(36(59)19-8-4-5-9-20-39(60)49-23-13-6-7-14-25-51-54-48)18-10-15-24-50-40(61)21-11-16-26-66-37-28-34(29-55)46(68-33(3)58)45(65)42(37)52-32(2)57/h31,34-35,37-38,42-47,55-56,63-65H,4-30H2,1-3H3,(H,49,60)(H,50,61)(H,52,57)(H,53,62)/t31?,34?,35-,37?,38?,42?,43?,44?,45?,46?,47?/m1/s1
• InChIKey: VGIULWZONXEDTF-JQQRMGDPSA-N
• XLogP: 2.28
• TPSA: 337.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate?

The IUPAC name of [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate (CID 159555547) is [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate.

What is the SMILES notation for [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate?

The canonical SMILES for [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate is CC(=O)NC1C(OCCCCC(=O)NCCCC[C@@H](NC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C(=O)CCCCCCC(=O)NCCCCCCN=[N+]=[N-])CC(CO)C(OC(C)=O)C1O.

What is the InChIKey of [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate?

The InChIKey is VGIULWZONXEDTF-JQQRMGDPSA-N. The full InChI is InChI=1S/C47H83N7O15/c1-31-43(63)44(64)38(30-56)69-47(31)67-27-17-12-22-41(62)53-35(36(59)19-8-4-5-9-20-39(60)49-23-13-6-7-14-25-51-54-48)18-10-15-24-50-40(61)21-11-16-26-66-37-28-34(29-55)46(68-33(3)58)45(65)42(37)52-32(2)57/h31,34-35,37-38,42-47,55-56,63-65H,4-30H2,1-3H3,(H,49,60)(H,50,61)(H,52,57)(H,53,62)/t31?,34?,35-,37?,38?,42?,43?,44?,45?,46?,47?/m1/s1.

What are the key properties of [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate?

[3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate has a molecular weight of 986.21 g/mol, XLogP of 2.28, 37 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate is sourced from PubChem (CID 159555547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).