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

C29H26N4O8 — CID 91127657

IUPAC(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3ncc(-c4ccccc4)[nH]3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C29H26N4O8/c1-11-13-7-8-15(32-28-31-10-16(33-28)12-5-3-2-4-6-12)23(36)19(13)24(37)21-18(11)22(35)14-9-17(34)20(27(30)40)25(38)29(14,41)26(21)39/h2-8,10-11,14,18,20-22,35-36,41H,9H2,1H3,(H2,30,40)(H2,31,32,33)/t11-,14+,18+,20?,21?,22+,29+/m0/s1
InChIKeyPQROSLMJDZJGSF-PAGNHHAHSA-N
MW558.55 g/mol
LogP0.99
Rot. Bonds4

About (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-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-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91127657) has the molecular formula C29H26N4O8 and a molecular weight of 558.55 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-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-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91127657
Molecular FormulaC29H26N4O8
Molecular Weight558.55 g/mol
Exact Mass558.18
IUPAC Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3ncc(-c4ccccc4)[nH]3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C29H26N4O8/c1-11-13-7-8-15(32-28-31-10-16(33-28)12-5-3-2-4-6-12)23(36)19(13)24(37)21-18(11)22(35)14-9-17(34)20(27(30)40)25(38)29(14,41)26(21)39/h2-8,10-11,14,18,20-22,35-36,41H,9H2,1H3,(H2,30,40)(H2,31,32,33)/t11-,14+,18+,20?,21?,22+,29+/m0/s1
InChIKeyPQROSLMJDZJGSF-PAGNHHAHSA-N
XLogP0.99
TPSA212.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 50.99
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-phenyl-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-phenyl-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-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91127657) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-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-phenyl-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-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(Nc3ncc(-c4ccccc4)[nH]3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is PQROSLMJDZJGSF-PAGNHHAHSA-N. The full InChI is InChI=1S/C29H26N4O8/c1-11-13-7-8-15(32-28-31-10-16(33-28)12-5-3-2-4-6-12)23(36)19(13)24(37)21-18(11)22(35)14-9-17(34)20(27(30)40)25(38)29(14,41)26(21)39/h2-8,10-11,14,18,20-22,35-36,41H,9H2,1H3,(H2,30,40)(H2,31,32,33)/t11-,14+,18+,20?,21?,22+,29+/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-phenyl-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-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 0.99, 4 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-phenyl-1H-imidazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91127657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).