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

C30H28N4O8 — CID 90900874

IUPAC(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1[nH]c(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)nc1-c1ccccc1
InChIInChI=1S/C30H28N4O8/c1-11-14-8-9-16(33-29-32-12(2)22(34-29)13-6-4-3-5-7-13)24(37)19(14)25(38)21-18(11)23(36)15-10-17(35)20(28(31)41)26(39)30(15,42)27(21)40/h3-9,11,15,18,20-21,23,36-37,42H,10H2,1-2H3,(H2,31,41)(H2,32,33,34)/t11-,15+,18+,20?,21?,23+,30+/m0/s1
InChIKeyDJEZRYQGKDPFRN-IYMIFYBPSA-N
MW572.57 g/mol
LogP1.30
Rot. Bonds4

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

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90900874) has the molecular formula C30H28N4O8 and a molecular weight of 572.57 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90900874
Molecular FormulaC30H28N4O8
Molecular Weight572.57 g/mol
Exact Mass572.19
IUPAC Name(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1[nH]c(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)nc1-c1ccccc1
InChIInChI=1S/C30H28N4O8/c1-11-14-8-9-16(33-29-32-12(2)22(34-29)13-6-4-3-5-7-13)24(37)19(14)25(38)21-18(11)23(36)15-10-17(35)20(28(31)41)26(39)30(15,42)27(21)40/h3-9,11,15,18,20-21,23,36-37,42H,10H2,1-2H3,(H2,31,41)(H2,32,33,34)/t11-,15+,18+,20?,21?,23+,30+/m0/s1
InChIKeyDJEZRYQGKDPFRN-IYMIFYBPSA-N
XLogP1.30
TPSA212.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 51.30
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-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aS)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90759522
(4aS,5aR,12aR)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505984
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 53776319
(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69471119
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90789122
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90877122
(4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90954453
(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91118590
(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
(4aR,5S,5aR,6R,12aS)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91178324
(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
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91306860

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90900874) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-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-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1[nH]c(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)nc1-c1ccccc1.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is DJEZRYQGKDPFRN-IYMIFYBPSA-N. The full InChI is InChI=1S/C30H28N4O8/c1-11-14-8-9-16(33-29-32-12(2)22(34-29)13-6-4-3-5-7-13)24(37)19(14)25(38)21-18(11)23(36)15-10-17(35)20(28(31)41)26(39)30(15,42)27(21)40/h3-9,11,15,18,20-21,23,36-37,42H,10H2,1-2H3,(H2,31,41)(H2,32,33,34)/t11-,15+,18+,20?,21?,23+,30+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 572.57 g/mol, XLogP of 1.30, 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-9-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90900874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).