[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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate

C45H51N5O17S2 — CID 118941072

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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate

[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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate (PubChem CID 118941072) has the molecular formula C45H51N5O17S2 and a molecular weight of 998.05 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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate.

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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate
• PubChem CID: 118941072
• Molecular Formula: C45H51N5O17S2
• Molecular Weight: 998.05 g/mol
• Exact Mass: 997.27
• 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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCCSSc1ccc(N=O)cn1)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/C45H51N5O17S2/c1-22-40-26(50-13-14-62-42(61-5)41(50)67-40)17-31(65-22)66-28-19-45(58,18-25-33(28)39(55)35-34(37(25)53)36(52)24-7-6-8-27(60-4)32(24)38(35)54)29(51)21-64-44(57)49(3)12-11-48(2)43(56)63-15-16-68-69-30-10-9-23(47-59)20-46-30/h6-10,20,22,26,28,31,40-42,53,55,58H,11-19,21H2,1-5H3/t22-,26-,28-,31-,40+,41+,42-,45-/m0/s1
• InChIKey: NDVQGWVTSQKDLS-MBWWZBALSA-N
• XLogP: 4.09
• TPSA: 271.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.05
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate?

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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate (CID 118941072) 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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate.

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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate?

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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCCSSc1ccc(N=O)cn1)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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate?

The InChIKey is NDVQGWVTSQKDLS-MBWWZBALSA-N. The full InChI is InChI=1S/C45H51N5O17S2/c1-22-40-26(50-13-14-62-42(61-5)41(50)67-40)17-31(65-22)66-28-19-45(58,18-25-33(28)39(55)35-34(37(25)53)36(52)24-7-6-8-27(60-4)32(24)38(35)54)29(51)21-64-44(57)49(3)12-11-48(2)43(56)63-15-16-68-69-30-10-9-23(47-59)20-46-30/h6-10,20,22,26,28,31,40-42,53,55,58H,11-19,21H2,1-5H3/t22-,26-,28-,31-,40+,41+,42-,45-/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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate?

[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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate has a molecular weight of 998.05 g/mol, XLogP of 4.09, 16 rotatable bonds, 3 hydrogen bond donors, and 22 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-methyl-N-[2-[methyl-[2-[(5-nitroso-2-pyridinyl)disulfanyl]ethoxycarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 118941072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).