[6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate

C43H81N6O21P — CID 177273587

About [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate

[6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate (PubChem CID 177273587) has the molecular formula C43H81N6O21P and a molecular weight of 1049.12 g/mol. Its IUPAC name is [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate
• PubChem CID: 177273587
• Molecular Formula: C43H81N6O21P
• Molecular Weight: 1049.12 g/mol
• Exact Mass: 1048.52
• IUPAC Name: [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCNCCCN(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCOP(=O)(O)OC(C)(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C43H81N6O21P/c1-28(52)47-35-39(59)37(57)30(26-50)68-41(35)65-24-22-63-20-15-45-32(54)11-14-44-13-9-17-49(34(56)10-7-6-8-19-67-71(61,62)70-43(3,4)5)18-12-33(55)46-16-21-64-23-25-66-42-36(48-29(2)53)40(60)38(58)31(27-51)69-42/h30-31,35-42,44,50-51,57-60H,6-27H2,1-5H3,(H,45,54)(H,46,55)(H,47,52)(H,48,53)(H,61,62)
• InChIKey: WJJFJCBOKKXFQQ-UHFFFAOYSA-N
• XLogP: -3.75
• TPSA: 381.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.12
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate?

The IUPAC name of [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate (CID 177273587) is [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate.

What is the SMILES notation for [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate?

The canonical SMILES for [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate is CC(=O)NC1C(OCCOCCNC(=O)CCNCCCN(CCC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCOP(=O)(O)OC(C)(C)C)OC(CO)C(O)C1O.

What is the InChIKey of [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate?

The InChIKey is WJJFJCBOKKXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81N6O21P/c1-28(52)47-35-39(59)37(57)30(26-50)68-41(35)65-24-22-63-20-15-45-32(54)11-14-44-13-9-17-49(34(56)10-7-6-8-19-67-71(61,62)70-43(3,4)5)18-12-33(55)46-16-21-64-23-25-66-42-36(48-29(2)53)40(60)38(58)31(27-51)69-42/h30-31,35-42,44,50-51,57-60H,6-27H2,1-5H3,(H,45,54)(H,46,55)(H,47,52)(H,48,53)(H,61,62).

What are the key properties of [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate?

[6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate has a molecular weight of 1049.12 g/mol, XLogP of -3.75, 36 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate is sourced from PubChem (CID 177273587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).