[4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate

C79H93N5O23 — CID 161054526

About [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate

[4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate (PubChem CID 161054526) has the molecular formula C79H93N5O23 and a molecular weight of 1480.62 g/mol. Its IUPAC name is [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate.

Molecular Properties

• Compound Name: [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate
• PubChem CID: 161054526
• Molecular Formula: C79H93N5O23
• Molecular Weight: 1480.62 g/mol
• Exact Mass: 1479.63
• IUPAC Name: [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)OCc2ccc(CC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C79H93N5O23/c1-46(2)71(83-63(89)28-31-102-33-35-104-37-36-103-34-32-101-30-11-15-54(86)26-27-64(90)84-43-52-14-6-5-12-50(52)24-25-51-13-7-8-18-58(51)84)77(97)82-57(17-10-29-81-78(80)98)59(87)38-48-20-22-49(23-21-48)45-105-65(91)39-53-40-66(106-47(3)72(53)92)107-61-42-79(99,62(88)44-85)41-56-68(61)76(96)70-69(74(56)94)73(93)55-16-9-19-60(100-4)67(55)75(70)95/h5-9,12-14,16,18-23,46-47,53,57,61,66,71-72,85,92,94,96,99H,10-11,15,17,26-45H2,1-4H3,(H,82,97)(H,83,89)(H3,80,81,98)/t47-,53-,57?,61-,66-,71-,72+,79-/m0/s1
• InChIKey: UCOLHJJBEMNHNG-ZCBHAKODSA-N
• XLogP: 5.14
• TPSA: 411.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate?

The IUPAC name of [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate (CID 161054526) is [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate.

What is the SMILES notation for [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate?

The canonical SMILES for [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)OCc2ccc(CC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)[C@H](O)[C@H](C)O1.

What is the InChIKey of [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate?

The InChIKey is UCOLHJJBEMNHNG-ZCBHAKODSA-N. The full InChI is InChI=1S/C79H93N5O23/c1-46(2)71(83-63(89)28-31-102-33-35-104-37-36-103-34-32-101-30-11-15-54(86)26-27-64(90)84-43-52-14-6-5-12-50(52)24-25-51-13-7-8-18-58(51)84)77(97)82-57(17-10-29-81-78(80)98)59(87)38-48-20-22-49(23-21-48)45-105-65(91)39-53-40-66(106-47(3)72(53)92)107-61-42-79(99,62(88)44-85)41-56-68(61)76(96)70-69(74(56)94)73(93)55-16-9-19-60(100-4)67(55)75(70)95/h5-9,12-14,16,18-23,46-47,53,57,61,66,71-72,85,92,94,96,99H,10-11,15,17,26-45H2,1-4H3,(H,82,97)(H,83,89)(H3,80,81,98)/t47-,53-,57?,61-,66-,71-,72+,79-/m0/s1.

What are the key properties of [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate?

[4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate has a molecular weight of 1480.62 g/mol, XLogP of 5.14, 39 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[(2S)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 2-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate is sourced from PubChem (CID 161054526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).