[2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C98H113F3N10O30S2 — CID 162072944

About [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 162072944) has the molecular formula C98H113F3N10O30S2 and a molecular weight of 2032.15 g/mol. Its IUPAC name is [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 162072944
• Molecular Formula: C98H113F3N10O30S2
• Molecular Weight: 2032.15 g/mol
• Exact Mass: 2030.70
• IUPAC Name: [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCCOCCOCCOc2ccc(N4C(=O)C(Sc5ccc(C(=O)N6CCOCC6)cc5)=C(Sc5ccc(C(=O)N6CCOCC6)cc5)C4=O)c(C(F)(F)F)c2)C(C)C)cc1)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/C98H113F3N10O30S2/c1-54(2)79(105-73(114)53-134-43-42-132-40-41-133-44-45-135-61-21-26-67(66(47-61)98(99,100)101)111-90(122)85(142-62-22-15-57(16-23-62)88(120)108-30-35-130-36-31-108)86(91(111)123)143-63-24-17-58(18-25-63)89(121)109-32-37-131-38-33-109)69(112)46-59(10-9-27-103-94(102)124)87(119)104-60-19-13-56(14-20-60)51-137-95(125)106(4)28-29-107(5)96(126)138-52-72(113)97(127)49-65-76(83(118)78-77(81(65)116)80(115)64-11-8-12-70(128-6)75(64)82(78)117)71(50-97)140-74-48-68-84(55(3)139-74)141-92-93(129-7)136-39-34-110(68)92/h8,11-26,47,54-55,59,68,71,74,79,84,92-93,116,118,127H,9-10,27-46,48-53H2,1-7H3,(H,104,119)(H,105,114)(H3,102,103,124)/t55-,59+,68-,71-,74-,79-,84+,92+,93-,97-/m0/s1
• InChIKey: CNFSUEFCZZBGLY-VXDXQJOBSA-N
• XLogP: 7.92
• TPSA: 493.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.15
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 162072944) is [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCCOCCOCCOc2ccc(N4C(=O)C(Sc5ccc(C(=O)N6CCOCC6)cc5)=C(Sc5ccc(C(=O)N6CCOCC6)cc5)C4=O)c(C(F)(F)F)c2)C(C)C)cc1)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 [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is CNFSUEFCZZBGLY-VXDXQJOBSA-N. The full InChI is InChI=1S/C98H113F3N10O30S2/c1-54(2)79(105-73(114)53-134-43-42-132-40-41-133-44-45-135-61-21-26-67(66(47-61)98(99,100)101)111-90(122)85(142-62-22-15-57(16-23-62)88(120)108-30-35-130-36-31-108)86(91(111)123)143-63-24-17-58(18-25-63)89(121)109-32-37-131-38-33-109)69(112)46-59(10-9-27-103-94(102)124)87(119)104-60-19-13-56(14-20-60)51-137-95(125)106(4)28-29-107(5)96(126)138-52-72(113)97(127)49-65-76(83(118)78-77(81(65)116)80(115)64-11-8-12-70(128-6)75(64)82(78)117)71(50-97)140-74-48-68-84(55(3)139-74)141-92-93(129-7)136-39-34-110(68)92/h8,11-26,47,54-55,59,68,71,74,79,84,92-93,116,118,127H,9-10,27-46,48-53H2,1-7H3,(H,104,119)(H,105,114)(H3,102,103,124)/t55-,59+,68-,71-,74-,79-,84+,92+,93-,97-/m0/s1.

What are the key properties of [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 2032.15 g/mol, XLogP of 7.92, 42 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2R,5S)-5-[[2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 162072944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).