N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide

C70H89N11O21S2 — CID 166876264

About N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide

N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide (PubChem CID 166876264) has the molecular formula C70H89N11O21S2 and a molecular weight of 1484.67 g/mol. Its IUPAC name is N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
• PubChem CID: 166876264
• Molecular Formula: C70H89N11O21S2
• Molecular Weight: 1484.67 g/mol
• Exact Mass: 1483.57
• IUPAC Name: N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)c1ccc2nc4c(nc2c1)CSC1CCCCCCC(C1)SC4)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C70H89N11O21S2/c1-37-65-47(81-19-22-99-68(96-3)67(81)102-65)27-56(100-37)101-49-29-70(94,28-42-58(49)64(91)60-59(62(42)89)61(88)41-11-8-12-48(95-2)57(41)63(60)90)69(93)73-17-16-71-51(83)30-75-53(85)32-77-55(87)34-78-54(86)33-76-52(84)31-74-50(82)15-20-97-23-24-98-21-18-72-66(92)38-13-14-43-44(25-38)80-46-36-104-40-10-7-5-4-6-9-39(26-40)103-35-45(46)79-43/h8,11-14,25,37,39-40,47,49,56,65,67-68,89,91,94H,4-7,9-10,15-24,26-36H2,1-3H3,(H,71,83)(H,72,92)(H,73,93)(H,74,82)(H,75,85)(H,76,84)(H,77,87)(H,78,86)/t37-,39?,40?,47-,49-,56-,65+,67+,68-,70-/m0/s1
• InChIKey: KSQGZEJXYVGGBW-HDIHBODDSA-N
• XLogP: 0.72
• TPSA: 430.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.67
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The IUPAC name of N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide (CID 166876264) is N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide.

What is the SMILES notation for N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The canonical SMILES for N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)c1ccc2nc4c(nc2c1)CSC1CCCCCCC(C1)SC4)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The InChIKey is KSQGZEJXYVGGBW-HDIHBODDSA-N. The full InChI is InChI=1S/C70H89N11O21S2/c1-37-65-47(81-19-22-99-68(96-3)67(81)102-65)27-56(100-37)101-49-29-70(94,28-42-58(49)64(91)60-59(62(42)89)61(88)41-11-8-12-48(95-2)57(41)63(60)90)69(93)73-17-16-71-51(83)30-75-53(85)32-77-55(87)34-78-54(86)33-76-52(84)31-74-50(82)15-20-97-23-24-98-21-18-72-66(92)38-13-14-43-44(25-38)80-46-36-104-40-10-7-5-4-6-9-39(26-40)103-35-45(46)79-43/h8,11-14,25,37,39-40,47,49,56,65,67-68,89,91,94H,4-7,9-10,15-24,26-36H2,1-3H3,(H,71,83)(H,72,92)(H,73,93)(H,74,82)(H,75,85)(H,76,84)(H,77,87)(H,78,86)/t37-,39?,40?,47-,49-,56-,65+,67+,68-,70-/m0/s1.

What are the key properties of N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide has a molecular weight of 1484.67 g/mol, XLogP of 0.72, 28 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide is sourced from PubChem (CID 166876264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).