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

C34H33N3O9S — CID 135438008

IUPAC3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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(=S)N(C)C3CCCCC3)c(C(=O)O)c1O)CC2
InChIInChI=1S/C34H33N3O9S/c1-14-20(38)12-19-24(27(14)39)31(43)26-25(28(19)40)30(42)23-18(32(26)46-3)10-9-15-11-16(22(33(44)45)29(41)21(15)23)13-35-36-34(47)37(2)17-7-5-4-6-8-17/h11-13,17,38-39,41-42H,4-10H2,1-3H3,(H,36,47)(H,44,45)/b35-13+
InChIKeyYQDXPVFVMOHQLO-JAVXJAORSA-N
MW659.72 g/mol
LogP4.54
Rot. Bonds5

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

3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 135438008) has the molecular formula C34H33N3O9S and a molecular weight of 659.72 g/mol. Its IUPAC name is 3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID135438008
Molecular FormulaC34H33N3O9S
Molecular Weight659.72 g/mol
Exact Mass659.19
IUPAC Name3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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(=S)N(C)C3CCCCC3)c(C(=O)O)c1O)CC2
InChIInChI=1S/C34H33N3O9S/c1-14-20(38)12-19-24(27(14)39)31(43)26-25(28(19)40)30(42)23-18(32(26)46-3)10-9-15-11-16(22(33(44)45)29(41)21(15)23)13-35-36-34(47)37(2)17-7-5-4-6-8-17/h11-13,17,38-39,41-42H,4-10H2,1-3H3,(H,36,47)(H,44,45)/b35-13+
InChIKeyYQDXPVFVMOHQLO-JAVXJAORSA-N
XLogP4.54
TPSA189.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 54.54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 135438008) is 3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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(=S)N(C)C3CCCCC3)c(C(=O)O)c1O)CC2.
What is the InChIKey of 3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is YQDXPVFVMOHQLO-JAVXJAORSA-N. The full InChI is InChI=1S/C34H33N3O9S/c1-14-20(38)12-19-24(27(14)39)31(43)26-25(28(19)40)30(42)23-18(32(26)46-3)10-9-15-11-16(22(33(44)45)29(41)21(15)23)13-35-36-34(47)37(2)17-7-5-4-6-8-17/h11-13,17,38-39,41-42H,4-10H2,1-3H3,(H,36,47)(H,44,45)/b35-13+.
What are the key properties of 3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]methyl]-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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 659.72 g/mol, XLogP of 4.54, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[cyclohexyl(methyl)carbamothioyl]hydrazinylidene]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 135438008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).