[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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C62H76ClN7O22S — CID 166954157

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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 166954157) has the molecular formula C62H76ClN7O22S and a molecular weight of 1338.84 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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 166954157
• Molecular Formula: C62H76ClN7O22S
• Molecular Weight: 1338.84 g/mol
• Exact Mass: 1337.45
• 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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=C(Cl)S2(=O)=O)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/C62H76ClN7O22S/c1-31(2)50(66-43(72)15-10-9-11-20-70-44(73)26-42(63)93(70,83)84)57(79)64-32(3)56(78)65-35-18-16-34(17-19-35)29-88-60(80)67(5)21-22-68(6)61(81)89-30-41(71)62(82)27-37-47(54(77)49-48(52(37)75)51(74)36-13-12-14-39(85-7)46(36)53(49)76)40(28-62)91-45-25-38-55(33(4)90-45)92-58-59(86-8)87-24-23-69(38)58/h12-14,16-19,26,31-33,38,40,45,50,55,58-59,75,77,82H,9-11,15,20-25,27-30H2,1-8H3,(H,64,79)(H,65,78)(H,66,72)/t32-,33-,38-,40-,45-,50-,55+,58+,59-,62-/m0/s1
• InChIKey: WZSMENAGJRFUPU-PMJQWPPVSA-N
• XLogP: 3.45
• TPSA: 371.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.84
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	6
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'}

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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 166954157) 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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=C(Cl)S2(=O)=O)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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is WZSMENAGJRFUPU-PMJQWPPVSA-N. The full InChI is InChI=1S/C62H76ClN7O22S/c1-31(2)50(66-43(72)15-10-9-11-20-70-44(73)26-42(63)93(70,83)84)57(79)64-32(3)56(78)65-35-18-16-34(17-19-35)29-88-60(80)67(5)21-22-68(6)61(81)89-30-41(71)62(82)27-37-47(54(77)49-48(52(37)75)51(74)36-13-12-14-39(85-7)46(36)53(49)76)40(28-62)91-45-25-38-55(33(4)90-45)92-58-59(86-8)87-24-23-69(38)58/h12-14,16-19,26,31-33,38,40,45,50,55,58-59,75,77,82H,9-11,15,20-25,27-30H2,1-8H3,(H,64,79)(H,65,78)(H,66,72)/t32-,33-,38-,40-,45-,50-,55+,58+,59-,62-/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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1338.84 g/mol, XLogP of 3.45, 24 rotatable bonds, 6 hydrogen bond donors, and 23 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-[[(2S)-2-[[(2S)-2-[6-(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 166954157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).