3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C30H28N2O9 — CID 135965920

IUPAC3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(C)(C)C)c(C(=O)O)c1O)CC2
InChIInChI=1S/C30H28N2O9/c1-11-16(33)9-15-20(23(11)34)27(38)22-21(24(15)35)26(37)19-14(28(22)41-5)7-6-12-8-13(10-31-32-30(2,3)4)18(29(39)40)25(36)17(12)19/h8-10,32-34,36-37H,6-7H2,1-5H3,(H,39,40)/b31-10+
InChIKeyXNZUQECGGOBESW-VNTWQREPSA-N
MW560.56 g/mol
LogP3.79
Rot. Bonds4

About 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 135965920) has the molecular formula C30H28N2O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID135965920
Molecular FormulaC30H28N2O9
Molecular Weight560.56 g/mol
Exact Mass560.18
IUPAC Name3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCOc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(C)(C)C)c(C(=O)O)c1O)CC2
InChIInChI=1S/C30H28N2O9/c1-11-16(33)9-15-20(23(11)34)27(38)22-21(24(15)35)26(37)19-14(28(22)41-5)7-6-12-8-13(10-31-32-30(2,3)4)18(29(39)40)25(36)17(12)19/h8-10,32-34,36-37H,6-7H2,1-5H3,(H,39,40)/b31-10+
InChIKeyXNZUQECGGOBESW-VNTWQREPSA-N
XLogP3.79
TPSA185.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The IUPAC name of 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 135965920) is 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The canonical SMILES for 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(C)(C)C)c(C(=O)O)c1O)CC2.
What is the InChIKey of 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is XNZUQECGGOBESW-VNTWQREPSA-N. The full InChI is InChI=1S/C30H28N2O9/c1-11-16(33)9-15-20(23(11)34)27(38)22-21(24(15)35)26(37)19-14(28(22)41-5)7-6-12-8-13(10-31-32-30(2,3)4)18(29(39)40)25(36)17(12)19/h8-10,32-34,36-37H,6-7H2,1-5H3,(H,39,40)/b31-10+.
What are the key properties of 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 560.56 g/mol, XLogP of 3.79, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(tert-butylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 135965920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).