[(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate

C34H37N3O13S — CID 90673589

IUPAC[(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NOS(=O)(=O)c1ccc(C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIInChI=1S/C34H37N3O13S/c1-15-7-9-17(10-8-15)51(45,46)50-37-36-23(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/b36-23+/t16-,20-,22-,24-,29+,34-/m0/s1
InChIKeyWINMBSWBXLYXPO-ADALZPOHSA-N
MW727.75 g/mol
LogP1.01
Rot. Bonds9

About [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate

[(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate (PubChem CID 90673589) has the molecular formula C34H37N3O13S and a molecular weight of 727.75 g/mol. Its IUPAC name is [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate
PubChem CID90673589
Molecular FormulaC34H37N3O13S
Molecular Weight727.75 g/mol
Exact Mass727.20
IUPAC Name[(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NOS(=O)(=O)c1ccc(C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIInChI=1S/C34H37N3O13S/c1-15-7-9-17(10-8-15)51(45,46)50-37-36-23(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/b36-23+/t16-,20-,22-,24-,29+,34-/m0/s1
InChIKeyWINMBSWBXLYXPO-ADALZPOHSA-N
XLogP1.01
TPSA256.76 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.75
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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 [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate (CID 90673589) is [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NOS(=O)(=O)c1ccc(C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.
What is the InChIKey of [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate?
The InChIKey is WINMBSWBXLYXPO-ADALZPOHSA-N. The full InChI is InChI=1S/C34H37N3O13S/c1-15-7-9-17(10-8-15)51(45,46)50-37-36-23(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/b36-23+/t16-,20-,22-,24-,29+,34-/m0/s1.
What are the key properties of [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate?
[(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate has a molecular weight of 727.75 g/mol, XLogP of 1.01, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[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]-2-hydroxyethylidene]hydrazinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90673589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).