6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate

C75H126N12O18 — CID 167612848

About 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate

6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate (PubChem CID 167612848) has the molecular formula C75H126N12O18 and a molecular weight of 1483.90 g/mol. Its IUPAC name is 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate.

Molecular Properties

• Compound Name: 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
• PubChem CID: 167612848
• Molecular Formula: C75H126N12O18
• Molecular Weight: 1483.90 g/mol
• Exact Mass: 1482.93
• IUPAC Name: 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
• SMILES: CCC(=O)CCCN=[N+]=[N-].CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2C3CCc4nnn(CCCCC(=O)NC)c4CCC32)C(C)C)cc1
• InChI: InChI=1S/C69H115N9O17.C6H11N3O/c1-6-8-10-12-13-14-15-16-17-18-20-21-27-56(94-59(82)29-22-19-11-9-7-2)61(83)53(44-91-66-64(86)63(85)62(84)57(41-79)95-66)74-68(89)92-42-46-30-32-48(33-31-46)73-65(87)47(26-25-38-72-67(70)88)40-55(80)60(45(3)4)75-69(90)93-43-51-49-34-36-52-54(37-35-50(49)51)78(77-76-52)39-24-23-28-58(81)71-5;1-2-6(10)4-3-5-8-9-7/h30-33,45,47,49-51,53,56-57,60-64,66,79,83-86H,6-29,34-44H2,1-5H3,(H,71,81)(H,73,87)(H,74,89)(H,75,90)(H3,70,72,88);2-5H2,1H3/t47-,49?,50?,51?,53+,56-,57?,60+,61+,62+,63+,64?,66+;/m1./s1
• InChIKey: LHULAAZJEPIRGR-AVGYZPQESA-N
• XLogP: 9.54
• TPSA: 449.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 52
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.90
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

The IUPAC name of 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate (CID 167612848) is 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate.

What is the SMILES notation for 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

The canonical SMILES for 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate is CCC(=O)CCCN=[N+]=[N-].CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2C3CCc4nnn(CCCCC(=O)NC)c4CCC32)C(C)C)cc1.

What is the InChIKey of 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

The InChIKey is LHULAAZJEPIRGR-AVGYZPQESA-N. The full InChI is InChI=1S/C69H115N9O17.C6H11N3O/c1-6-8-10-12-13-14-15-16-17-18-20-21-27-56(94-59(82)29-22-19-11-9-7-2)61(83)53(44-91-66-64(86)63(85)62(84)57(41-79)95-66)74-68(89)92-42-46-30-32-48(33-31-46)73-65(87)47(26-25-38-72-67(70)88)40-55(80)60(45(3)4)75-69(90)93-43-51-49-34-36-52-54(37-35-50(49)51)78(77-76-52)39-24-23-28-58(81)71-5;1-2-6(10)4-3-5-8-9-7/h30-33,45,47,49-51,53,56-57,60-64,66,79,83-86H,6-29,34-44H2,1-5H3,(H,71,81)(H,73,87)(H,74,89)(H,75,90)(H3,70,72,88);2-5H2,1H3/t47-,49?,50?,51?,53+,56-,57?,60+,61+,62+,63+,64?,66+;/m1./s1.

What are the key properties of 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate has a molecular weight of 1483.90 g/mol, XLogP of 9.54, 52 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate is sourced from PubChem (CID 167612848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).