(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C140H148N10O35 — CID 160648932

About (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 160648932) has the molecular formula C140H148N10O35 and a molecular weight of 2530.76 g/mol. Its IUPAC name is (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 160648932
• Molecular Formula: C140H148N10O35
• Molecular Weight: 2530.76 g/mol
• Exact Mass: 2529.01
• IUPAC Name: (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCC#Cc1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccccc5)c4CC3CC12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC5CCCCC5)c4CC3CC12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C=C5CCC5)c4CC3CC12.Cc1cc(C)cc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C29H30N2O7.C29H32N2O7.C29H28N2O7.C27H30N2O7.C26H28N2O7/c1-12-7-13(2)9-14(8-12)16-5-6-19(32)21-17(16)10-15-11-18-23(31(3)4)25(34)22(28(30)37)27(36)29(18,38)26(35)20(15)24(21)33;2*1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37;1-4-5-6-7-8-13-9-10-17(30)19-15(13)11-14-12-16-21(29(2)3)23(32)20(26(28)35)25(34)27(16,36)24(33)18(14)22(19)31;1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h5-9,15,18,23,32-33,36,38H,10-11H2,1-4H3,(H2,30,37);10-11,14,16,18,23,32-33,36,38H,3-7,12-13H2,1-2H3,(H2,30,37);3-11,16,18,23,32-33,36,38H,12-13H2,1-2H3,(H2,30,37);9-10,14,16,21,30-31,34,36H,4-6,11-12H2,1-3H3,(H2,28,35);6-8,13,15,20,29-30,33,35H,3-5,9-10H2,1-2H3,(H2,27,34)/b;;9-8+;;/t15?,18?,23-,29-;2*16?,18?,23-,29-;14?,16?,21-,27-;13?,15?,20-,26-/m00000/s1
• InChIKey: PABXFYDQXFNMGA-YTNMZLLQSA-N
• XLogP: 9.32
• TPSA: 806.95 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 40
• Rotatable Bonds: 16
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2530.76
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 160648932) is (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCC#Cc1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccccc5)c4CC3CC12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC5CCCCC5)c4CC3CC12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C=C5CCC5)c4CC3CC12.Cc1cc(C)cc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PABXFYDQXFNMGA-YTNMZLLQSA-N. The full InChI is InChI=1S/C29H30N2O7.C29H32N2O7.C29H28N2O7.C27H30N2O7.C26H28N2O7/c1-12-7-13(2)9-14(8-12)16-5-6-19(32)21-17(16)10-15-11-18-23(31(3)4)25(34)22(28(30)37)27(36)29(18,38)26(35)20(15)24(21)33;2*1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37;1-4-5-6-7-8-13-9-10-17(30)19-15(13)11-14-12-16-21(29(2)3)23(32)20(26(28)35)25(34)27(16,36)24(33)18(14)22(19)31;1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h5-9,15,18,23,32-33,36,38H,10-11H2,1-4H3,(H2,30,37);10-11,14,16,18,23,32-33,36,38H,3-7,12-13H2,1-2H3,(H2,30,37);3-11,16,18,23,32-33,36,38H,12-13H2,1-2H3,(H2,30,37);9-10,14,16,21,30-31,34,36H,4-6,11-12H2,1-3H3,(H2,28,35);6-8,13,15,20,29-30,33,35H,3-5,9-10H2,1-2H3,(H2,27,34)/b;;9-8+;;/t15?,18?,23-,29-;2*16?,18?,23-,29-;14?,16?,21-,27-;13?,15?,20-,26-/m00000/s1.

What are the key properties of (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2530.76 g/mol, XLogP of 9.32, 16 rotatable bonds, 25 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-7-(2-cyclohexylethynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(E)-2-phenylethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 160648932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).