1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride

C55H61ClN6O19 — CID 54607319

IUPAC1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N\NC(=O)N/N=C(\C)C1(O)Cc2c(O)c4c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C4=O)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C55H60N6O19.ClH/c1-19-43(62)27(56)13-33(77-19)79-31-17-54(73,15-25-37(31)51(70)41-39(47(25)66)45(64)23-9-7-11-29(75-5)35(23)49(41)68)21(3)58-60-53(72)61-59-22(4)55(74)16-26-38(32(18-55)80-34-14-28(57)44(63)20(2)78-34)52(71)42-40(48(26)67)46(65)24-10-8-12-30(76-6)36(24)50(42)69;/h7-12,19-20,27-28,31-34,43-44,62-63,66-67,70-71,73-74H,13-18,56-57H2,1-6H3,(H2,60,61,72);1H/b58-21-,59-22+;
InChIKeyHBHDKLYYARNRPK-IROIYNSWSA-N
MW1145.57 g/mol
LogP2.37
Rot. Bonds10

About 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride

1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride (PubChem CID 54607319) has the molecular formula C55H61ClN6O19 and a molecular weight of 1145.57 g/mol. Its IUPAC name is 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride.

Molecular Properties

Compound Name1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride
PubChem CID54607319
Molecular FormulaC55H61ClN6O19
Molecular Weight1145.57 g/mol
Exact Mass1144.37
IUPAC Name1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N\NC(=O)N/N=C(\C)C1(O)Cc2c(O)c4c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C4=O)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C55H60N6O19.ClH/c1-19-43(62)27(56)13-33(77-19)79-31-17-54(73,15-25-37(31)51(70)41-39(47(25)66)45(64)23-9-7-11-29(75-5)35(23)49(41)68)21(3)58-60-53(72)61-59-22(4)55(74)16-26-38(32(18-55)80-34-14-28(57)44(63)20(2)78-34)52(71)42-40(48(26)67)46(65)24-10-8-12-30(76-6)36(24)50(42)69;/h7-12,19-20,27-28,31-34,43-44,62-63,66-67,70-71,73-74H,13-18,56-57H2,1-6H3,(H2,60,61,72);1H/b58-21-,59-22+;
InChIKeyHBHDKLYYARNRPK-IROIYNSWSA-N
XLogP2.37
TPSA403.39 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.57
LogP ≤ 52.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

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'}

Analyze 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-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]benzamide;hydrochloride
CID 5360990
(1S,2S)-2-N-[(Z)-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]-1-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]cyclopropane-1,2-dicarboxamide;hydrochloride
CID 54607530
N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-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]benzamide
CID 57164040
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]benzamide;hydron;chloride
CID 172916257
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-(dimethylamino)benzamide;hydrochloride
CID 54601032
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 131878179
(7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 94725062
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-ethylbenzamide
CID 54610656
N-[(E)-1-[(2R,4R)-4-[(2S,4S,5S,6S)-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-ethylbenzamide
CID 99655730
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride?
The IUPAC name of 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride (CID 54607319) is 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride.
What is the SMILES notation for 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride?
The canonical SMILES for 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N\NC(=O)N/N=C(\C)C1(O)Cc2c(O)c4c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C4=O)CC3OC1CC(N)C(O)C(C)O1.Cl.
What is the InChIKey of 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride?
The InChIKey is HBHDKLYYARNRPK-IROIYNSWSA-N. The full InChI is InChI=1S/C55H60N6O19.ClH/c1-19-43(62)27(56)13-33(77-19)79-31-17-54(73,15-25-37(31)51(70)41-39(47(25)66)45(64)23-9-7-11-29(75-5)35(23)49(41)68)21(3)58-60-53(72)61-59-22(4)55(74)16-26-38(32(18-55)80-34-14-28(57)44(63)20(2)78-34)52(71)42-40(48(26)67)46(65)24-10-8-12-30(76-6)36(24)50(42)69;/h7-12,19-20,27-28,31-34,43-44,62-63,66-67,70-71,73-74H,13-18,56-57H2,1-6H3,(H2,60,61,72);1H/b58-21-,59-22+;.
What are the key properties of 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride?
1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride has a molecular weight of 1145.57 g/mol, XLogP of 2.37, 10 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[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]-3-[(Z)-1-[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]urea;hydrochloride is sourced from PubChem (CID 54607319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).