diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate

C30H36N4O12 — CID 137153289

IUPACdiethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(/N=N/c1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]1[C@@H]2C)C(=O)OCC
InChIInChI=1S/C30H36N4O12/c1-7-45-27(42)29(4,28(43)46-8-2)33-32-13-10-9-12-11(3)14-16(21(36)15(12)20(13)35)24(39)30(44)18(22(14)37)19(34(5)6)23(38)17(25(30)40)26(31)41/h9-11,14,16-19,22,35,37,44H,7-8H2,1-6H3,(H2,31,41)/b33-32+/t11-,14+,16?,17?,18+,19+,22-,30-/m1/s1
InChIKeyRABPFDGCRFQIIJ-KROPTCCYSA-N
MW644.63 g/mol
LogP-0.63
Rot. Bonds8

About diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate

diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate (PubChem CID 137153289) has the molecular formula C30H36N4O12 and a molecular weight of 644.63 g/mol. Its IUPAC name is diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate
PubChem CID137153289
Molecular FormulaC30H36N4O12
Molecular Weight644.63 g/mol
Exact Mass644.23
IUPAC Namediethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(/N=N/c1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]1[C@@H]2C)C(=O)OCC
InChIInChI=1S/C30H36N4O12/c1-7-45-27(42)29(4,28(43)46-8-2)33-32-13-10-9-12-11(3)14-16(21(36)15(12)20(13)35)24(39)30(44)18(22(14)37)19(34(5)6)23(38)17(25(30)40)26(31)41/h9-11,14,16-19,22,35,37,44H,7-8H2,1-6H3,(H2,31,41)/b33-32+/t11-,14+,16?,17?,18+,19+,22-,30-/m1/s1
InChIKeyRABPFDGCRFQIIJ-KROPTCCYSA-N
XLogP-0.63
TPSA252.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(4S,4aR,5S,5aR,6R,12aS)-9-(carbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797234
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123740447
(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91422328
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90710365
9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123408176
prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123703746
(4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90934307
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(4-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123199626

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate (CID 137153289) is diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate is CCOC(=O)C(C)(/N=N/c1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]1[C@@H]2C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate?
The InChIKey is RABPFDGCRFQIIJ-KROPTCCYSA-N. The full InChI is InChI=1S/C30H36N4O12/c1-7-45-27(42)29(4,28(43)46-8-2)33-32-13-10-9-12-11(3)14-16(21(36)15(12)20(13)35)24(39)30(44)18(22(14)37)19(34(5)6)23(38)17(25(30)40)26(31)41/h9-11,14,16-19,22,35,37,44H,7-8H2,1-6H3,(H2,31,41)/b33-32+/t11-,14+,16?,17?,18+,19+,22-,30-/m1/s1.
What are the key properties of diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate?
diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate has a molecular weight of 644.63 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate is sourced from PubChem (CID 137153289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).