(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H36N4O8 — CID 91235630

IUPAC(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(CC)c1ccc(-c2cnc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)C[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)[nH]2)cc1
InChIInChI=1S/C34H36N4O8/c1-4-15(5-2)16-6-8-17(9-7-16)21-13-36-33(38-21)37-20-11-10-18-14(3)23-26(29(42)24(18)28(20)41)31(44)34(46)19(27(23)40)12-22(39)25(30(34)43)32(35)45/h6-11,13-15,19,23,25-27,40-41,46H,4-5,12H2,1-3H3,(H2,35,45)(H2,36,37,38)/t14-,19+,23+,25?,26?,27+,34+/m0/s1
InChIKeyNKHAKRPVARRGPG-CWEULCSASA-N
MW628.68 g/mol
LogP2.90
Rot. Bonds7

About (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91235630) has the molecular formula C34H36N4O8 and a molecular weight of 628.68 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91235630
Molecular FormulaC34H36N4O8
Molecular Weight628.68 g/mol
Exact Mass628.25
IUPAC Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(CC)c1ccc(-c2cnc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)C[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)[nH]2)cc1
InChIInChI=1S/C34H36N4O8/c1-4-15(5-2)16-6-8-17(9-7-16)21-13-36-33(38-21)37-20-11-10-18-14(3)23-26(29(42)24(18)28(20)41)31(44)34(46)19(27(23)40)12-22(39)25(30(34)43)32(35)45/h6-11,13-15,19,23,25-27,40-41,46H,4-5,12H2,1-3H3,(H2,35,45)(H2,36,37,38)/t14-,19+,23+,25?,26?,27+,34+/m0/s1
InChIKeyNKHAKRPVARRGPG-CWEULCSASA-N
XLogP2.90
TPSA212.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91235630) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCC(CC)c1ccc(-c2cnc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)C[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)[nH]2)cc1.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is NKHAKRPVARRGPG-CWEULCSASA-N. The full InChI is InChI=1S/C34H36N4O8/c1-4-15(5-2)16-6-8-17(9-7-16)21-13-36-33(38-21)37-20-11-10-18-14(3)23-26(29(42)24(18)28(20)41)31(44)34(46)19(27(23)40)12-22(39)25(30(34)43)32(35)45/h6-11,13-15,19,23,25-27,40-41,46H,4-5,12H2,1-3H3,(H2,35,45)(H2,36,37,38)/t14-,19+,23+,25?,26?,27+,34+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 628.68 g/mol, XLogP of 2.90, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[5-(4-pentan-3-ylphenyl)-1H-imidazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91235630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).