[(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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate

C34H37N3O12S — CID 90673588

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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=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/C34H37N3O12S/c1-15-8-10-18(11-9-15)50(44,45)49-37-36-17(3)34(43)13-20-26(23(14-34)48-24-12-21(35)29(38)16(2)47-24)33(42)28-27(31(20)40)30(39)19-6-5-7-22(46-4)25(19)32(28)41/h5-11,16,21,23-24,29,37-38,40,42-43H,12-14,35H2,1-4H3/b36-17+/t16-,21-,23-,24-,29+,34-/m0/s1
InChIKeyNVBTVBMHPYVWGY-DLCCSXRKSA-N
MW711.75 g/mol
LogP2.03
Rot. Bonds8

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]ethylidene]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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate (PubChem CID 90673588) has the molecular formula C34H37N3O12S and a molecular weight of 711.75 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]ethylidene]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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate
PubChem CID90673588
Molecular FormulaC34H37N3O12S
Molecular Weight711.75 g/mol
Exact Mass711.21
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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=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/C34H37N3O12S/c1-15-8-10-18(11-9-15)50(44,45)49-37-36-17(3)34(43)13-20-26(23(14-34)48-24-12-21(35)29(38)16(2)47-24)33(42)28-27(31(20)40)30(39)19-6-5-7-22(46-4)25(19)32(28)41/h5-11,16,21,23-24,29,37-38,40,42-43H,12-14,35H2,1-4H3/b36-17+/t16-,21-,23-,24-,29+,34-/m0/s1
InChIKeyNVBTVBMHPYVWGY-DLCCSXRKSA-N
XLogP2.03
TPSA236.53 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.75
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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]ethylidene]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]ethylidene]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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate (CID 90673588) 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]ethylidene]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]ethylidene]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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate?
The InChIKey is NVBTVBMHPYVWGY-DLCCSXRKSA-N. The full InChI is InChI=1S/C34H37N3O12S/c1-15-8-10-18(11-9-15)50(44,45)49-37-36-17(3)34(43)13-20-26(23(14-34)48-24-12-21(35)29(38)16(2)47-24)33(42)28-27(31(20)40)30(39)19-6-5-7-22(46-4)25(19)32(28)41/h5-11,16,21,23-24,29,37-38,40,42-43H,12-14,35H2,1-4H3/b36-17+/t16-,21-,23-,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]ethylidene]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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate has a molecular weight of 711.75 g/mol, XLogP of 2.03, 8 rotatable bonds, 6 hydrogen bond donors, and 15 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]ethylidene]hydrazinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90673588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).