(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

C29H30N2O9 — CID 123199626

IUPAC(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
SMILESCOc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4[C@H](O)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C29H30N2O9/c1-11-14-9-10-15(12-5-7-13(40-4)8-6-12)22(32)17(14)23(33)18-16(11)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h5-11,16,18-21,24,32,34,39H,1-4H3,(H2,30,38)/t11-,16+,18?,19?,20+,21-,24-,29-/m1/s1
InChIKeyMOHAAPMOBMIDHL-IOLVOSOVSA-N
MW550.56 g/mol
LogP0.07
Rot. Bonds4

About (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

(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 (PubChem CID 123199626) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123199626
Molecular FormulaC29H30N2O9
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name(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
SMILESCOc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4[C@H](O)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C29H30N2O9/c1-11-14-9-10-15(12-5-7-13(40-4)8-6-12)22(32)17(14)23(33)18-16(11)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h5-11,16,18-21,24,32,34,39H,1-4H3,(H2,30,38)/t11-,16+,18?,19?,20+,21-,24-,29-/m1/s1
InChIKeyMOHAAPMOBMIDHL-IOLVOSOVSA-N
XLogP0.07
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10166131
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-9-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91421730
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
(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
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(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
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(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91258424

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4[C@H](O)[C@H]2[C@@H]3C)cc1.
What is the InChIKey of (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?
The InChIKey is MOHAAPMOBMIDHL-IOLVOSOVSA-N. The full InChI is InChI=1S/C29H30N2O9/c1-11-14-9-10-15(12-5-7-13(40-4)8-6-12)22(32)17(14)23(33)18-16(11)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h5-11,16,18-21,24,32,34,39H,1-4H3,(H2,30,38)/t11-,16+,18?,19?,20+,21-,24-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.56 g/mol, XLogP of 0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123199626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).