N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide

C73H90N6O19 — CID 174307318

About N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide

N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 174307318) has the molecular formula C73H90N6O19 and a molecular weight of 1355.55 g/mol. Its IUPAC name is N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 174307318
• Molecular Formula: C73H90N6O19
• Molecular Weight: 1355.55 g/mol
• Exact Mass: 1354.63
• IUPAC Name: N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CCOCCOCCOCCOCCC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)CC2)CC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3COCCN32)[C@H](C)O1
• InChI: InChI=1S/C73H90N6O19/c1-45-69-53(78-30-33-95-44-59(78)98-69)40-60(96-45)97-55-42-73(89,41-51-62(55)68(86)64-63(66(51)84)65(83)50-11-7-13-54(90-2)61(50)67(64)85)71(88)76-27-26-74-56(80)19-31-91-34-36-93-38-39-94-37-35-92-32-20-57(81)77-28-23-72(24-29-77)21-16-48(17-22-72)70(87)75-25-18-58(82)79-43-49-10-4-3-8-46(49)14-15-47-9-5-6-12-52(47)79/h3-15,45,48,53,55,59-60,69,84,86,89H,16-44H2,1-2H3,(H,74,80)(H,75,87)(H,76,88)/b15-14-/t45-,53-,55-,59+,60-,69+,73-/m0/s1
• InChIKey: BLKUYNNAWMKBNG-RGFYZKMESA-N
• XLogP: 5.28
• TPSA: 309.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 174307318) is N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CCOCCOCCOCCOCCC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)CC2)CC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3COCCN32)[C@H](C)O1.

What is the InChIKey of N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is BLKUYNNAWMKBNG-RGFYZKMESA-N. The full InChI is InChI=1S/C73H90N6O19/c1-45-69-53(78-30-33-95-44-59(78)98-69)40-60(96-45)97-55-42-73(89,41-51-62(55)68(86)64-63(66(51)84)65(83)50-11-7-13-54(90-2)61(50)67(64)85)71(88)76-27-26-74-56(80)19-31-91-34-36-93-38-39-94-37-35-92-32-20-57(81)77-28-23-72(24-29-77)21-16-48(17-22-72)70(87)75-25-18-58(82)79-43-49-10-4-3-8-46(49)14-15-47-9-5-6-12-52(47)79/h3-15,45,48,53,55,59-60,69,84,86,89H,16-44H2,1-2H3,(H,74,80)(H,75,87)(H,76,88)/b15-14-/t45-,53-,55-,59+,60-,69+,73-/m0/s1.

What are the key properties of N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide?

N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 1355.55 g/mol, XLogP of 5.28, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[3-[2-[2-[2-[3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]propoxy]ethoxy]ethoxy]ethoxy]propanoyl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 174307318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).