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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride

C34H38ClN3O12S — CID 54599356

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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NS(=O)(=O)c1ccc(C)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C34H37N3O12S.ClH/c1-15-7-9-17(10-8-15)50(45,46)37-36-23(14-38)34(44)12-19-26(22(13-34)49-24-11-20(35)29(39)16(2)48-24)33(43)28-27(31(19)41)30(40)18-5-4-6-21(47-3)25(18)32(28)42;/h4-10,16,20,22,24,29,37-39,41,43-44H,11-14,35H2,1-3H3;1H/b36-23+;/t16?,20?,22-,24?,29?,34-;/m0./s1
InChIKeyOFEXWYJHYQNMEW-QYDKFBCLSA-N
MW748.21 g/mol
LogP1.50
Rot. Bonds8

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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 54599356) has the molecular formula C34H38ClN3O12S and a molecular weight of 748.21 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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID54599356
Molecular FormulaC34H38ClN3O12S
Molecular Weight748.21 g/mol
Exact Mass747.19
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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NS(=O)(=O)c1ccc(C)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C34H37N3O12S.ClH/c1-15-7-9-17(10-8-15)50(45,46)37-36-23(14-38)34(44)12-19-26(22(13-34)49-24-11-20(35)29(39)16(2)48-24)33(43)28-27(31(19)41)30(40)18-5-4-6-21(47-3)25(18)32(28)42;/h4-10,16,20,22,24,29,37-39,41,43-44H,11-14,35H2,1-3H3;1H/b36-23+;/t16?,20?,22-,24?,29?,34-;/m0./s1
InChIKeyOFEXWYJHYQNMEW-QYDKFBCLSA-N
XLogP1.50
TPSA247.53 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.21
LogP ≤ 51.50
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'}

Analyze 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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride with MolForge

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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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride (CID 54599356) 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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NS(=O)(=O)c1ccc(C)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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is OFEXWYJHYQNMEW-QYDKFBCLSA-N. The full InChI is InChI=1S/C34H37N3O12S.ClH/c1-15-7-9-17(10-8-15)50(45,46)37-36-23(14-38)34(44)12-19-26(22(13-34)49-24-11-20(35)29(39)16(2)48-24)33(43)28-27(31(19)41)30(40)18-5-4-6-21(47-3)25(18)32(28)42;/h4-10,16,20,22,24,29,37-39,41,43-44H,11-14,35H2,1-3H3;1H/b36-23+;/t16?,20?,22-,24?,29?,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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 748.21 g/mol, XLogP of 1.50, 8 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]-2-hydroxyethylidene]amino]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 54599356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).