6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid

C35H43N3O11 — CID 142437388

IUPAC6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid
SMILESC/C(=N\NC(=O)C(C)(C)CCC(C)(C)C(=O)O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C35H43N3O11/c1-16(37-38-31(45)33(2,3)10-11-34(4,5)32(46)47)35(36)13-19-24(22(14-35)49-23-12-20(39)21(40)15-48-23)30(44)26-25(29(19)43)27(41)17-8-6-7-9-18(17)28(26)42/h6-9,20-23,39-40,43-44H,10-15,36H2,1-5H3,(H,38,45)(H,46,47)/b37-16+/t20-,21+,22-,23-,35-/m0/s1
InChIKeyZVZAIHZRTMSHMN-CEJLRVKGSA-N
MW681.74 g/mol
LogP2.45
Rot. Bonds9

About 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid

6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid (PubChem CID 142437388) has the molecular formula C35H43N3O11 and a molecular weight of 681.74 g/mol. Its IUPAC name is 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid
PubChem CID142437388
Molecular FormulaC35H43N3O11
Molecular Weight681.74 g/mol
Exact Mass681.29
IUPAC Name6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid
SMILESC/C(=N\NC(=O)C(C)(C)CCC(C)(C)C(=O)O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C35H43N3O11/c1-16(37-38-31(45)33(2,3)10-11-34(4,5)32(46)47)35(36)13-19-24(22(14-35)49-23-12-20(39)21(40)15-48-23)30(44)26-25(29(19)43)27(41)17-8-6-7-9-18(17)28(26)42/h6-9,20-23,39-40,43-44H,10-15,36H2,1-5H3,(H,38,45)(H,46,47)/b37-16+/t20-,21+,22-,23-,35-/m0/s1
InChIKeyZVZAIHZRTMSHMN-CEJLRVKGSA-N
XLogP2.45
TPSA238.30 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 52.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid with MolForge

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Related Compounds

(7S,9S)-9-amino-7-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 97302315
(7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxy(213C)ethyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 163285401
(7S,9S)-9-amino-7-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-[(1S)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 97302314
(7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 11755113
(7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134567946
(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 58399701
(7S,9S)-9-acetyl-7-[(2S,4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-4-fluoro-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 138614725
N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88679176
2,2,2-trifluoro-N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(hydroxymethyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 88679314
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242
2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate
CID 88695511
(7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 45260784

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid?
The IUPAC name of 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid (CID 142437388) is 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid?
The canonical SMILES for 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid is C/C(=N\NC(=O)C(C)(C)CCC(C)(C)C(=O)O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid?
The InChIKey is ZVZAIHZRTMSHMN-CEJLRVKGSA-N. The full InChI is InChI=1S/C35H43N3O11/c1-16(37-38-31(45)33(2,3)10-11-34(4,5)32(46)47)35(36)13-19-24(22(14-35)49-23-12-20(39)21(40)15-48-23)30(44)26-25(29(19)43)27(41)17-8-6-7-9-18(17)28(26)42/h6-9,20-23,39-40,43-44H,10-15,36H2,1-5H3,(H,38,45)(H,46,47)/b37-16+/t20-,21+,22-,23-,35-/m0/s1.
What are the key properties of 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid?
6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid has a molecular weight of 681.74 g/mol, XLogP of 2.45, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid is sourced from PubChem (CID 142437388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).