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

C32H32N4O9S — CID 123867149

IUPAC(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2csc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)n2)cc1
InChIInChI=1S/C32H32N4O9S/c1-12-15-9-10-16(34-31-35-17(11-46-31)13-5-7-14(45-4)8-6-13)24(37)19(15)25(38)20-18(12)26(39)22-23(36(2)3)27(40)21(30(33)43)29(42)32(22,44)28(20)41/h5-12,18,20-23,26,37,39,44H,1-4H3,(H2,33,43)(H,34,35)/t12-,18+,20?,21?,22+,23-,26-,32-/m0/s1
InChIKeyPWIJNNGUHCQJGM-HYRWJHAESA-N
MW648.69 g/mol
LogP1.27
Rot. Bonds6

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

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123867149) has the molecular formula C32H32N4O9S and a molecular weight of 648.69 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123867149
Molecular FormulaC32H32N4O9S
Molecular Weight648.69 g/mol
Exact Mass648.19
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2csc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)n2)cc1
InChIInChI=1S/C32H32N4O9S/c1-12-15-9-10-16(34-31-35-17(11-46-31)13-5-7-14(45-4)8-6-13)24(37)19(15)25(38)20-18(12)26(39)22-23(36(2)3)27(40)21(30(33)43)29(42)32(22,44)28(20)41/h5-12,18,20-23,26,37,39,44H,1-4H3,(H2,33,43)(H,34,35)/t12-,18+,20?,21?,22+,23-,26-,32-/m0/s1
InChIKeyPWIJNNGUHCQJGM-HYRWJHAESA-N
XLogP1.27
TPSA209.45 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

(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
N-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl bromide
CID 90964917
(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
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
9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123727375
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90769744
(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,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)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91243986
(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
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123433596
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603537

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123867149) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2csc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)n2)cc1.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is PWIJNNGUHCQJGM-HYRWJHAESA-N. The full InChI is InChI=1S/C32H32N4O9S/c1-12-15-9-10-16(34-31-35-17(11-46-31)13-5-7-14(45-4)8-6-13)24(37)19(15)25(38)20-18(12)26(39)22-23(36(2)3)27(40)21(30(33)43)29(42)32(22,44)28(20)41/h5-12,18,20-23,26,37,39,44H,1-4H3,(H2,33,43)(H,34,35)/t12-,18+,20?,21?,22+,23-,26-,32-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 648.69 g/mol, XLogP of 1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123867149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).