N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride

C34H37ClN4O12S — CID 54610783

IUPACN-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C34H36N4O12S.ClH/c1-14-28(39)20(35)11-23(49-14)50-22-13-34(45,15(2)37-38-33(44)16-7-9-17(10-8-16)51(36,46)47)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(48-3)24(18)31(27)42;/h4-10,14,20,22-23,28,39,41,43,45H,11-13,35H2,1-3H3,(H,38,44)(H2,36,46,47);1H/b37-15+;/t14?,20?,22-,23?,28?,34-;/m0./s1
InChIKeySSRLWUXCLCDJKF-FYBMHLGZSA-N
MW761.21 g/mol
LogP1.32
Rot. Bonds7

About N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride

N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride (PubChem CID 54610783) has the molecular formula C34H37ClN4O12S and a molecular weight of 761.21 g/mol. Its IUPAC name is N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride
PubChem CID54610783
Molecular FormulaC34H37ClN4O12S
Molecular Weight761.21 g/mol
Exact Mass760.18
IUPAC NameN-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C34H36N4O12S.ClH/c1-14-28(39)20(35)11-23(49-14)50-22-13-34(45,15(2)37-38-33(44)16-7-9-17(10-8-16)51(36,46)47)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(48-3)24(18)31(27)42;/h4-10,14,20,22-23,28,39,41,43,45H,11-13,35H2,1-3H3,(H,38,44)(H2,36,46,47);1H/b37-15+;/t14?,20?,22-,23?,28?,34-;/m0./s1
InChIKeySSRLWUXCLCDJKF-FYBMHLGZSA-N
XLogP1.32
TPSA270.39 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.21
LogP ≤ 51.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride?
The IUPAC name of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride (CID 54610783) is N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride.
What is the SMILES notation for N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride?
The canonical SMILES for N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl.
What is the InChIKey of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride?
The InChIKey is SSRLWUXCLCDJKF-FYBMHLGZSA-N. The full InChI is InChI=1S/C34H36N4O12S.ClH/c1-14-28(39)20(35)11-23(49-14)50-22-13-34(45,15(2)37-38-33(44)16-7-9-17(10-8-16)51(36,46)47)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(48-3)24(18)31(27)42;/h4-10,14,20,22-23,28,39,41,43,45H,11-13,35H2,1-3H3,(H,38,44)(H2,36,46,47);1H/b37-15+;/t14?,20?,22-,23?,28?,34-;/m0./s1.
What are the key properties of N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride?
N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride has a molecular weight of 761.21 g/mol, XLogP of 1.32, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-sulfamoylbenzamide;hydrochloride is sourced from PubChem (CID 54610783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).