(4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H34N4O7 — CID 67635689

About (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67635689) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67635689
• Molecular Formula: C31H34N4O7
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)NCCN)c5)c4C[C@H]3C[C@H]2[C@@H]1N(C)C
• InChI: InChI=1S/C31H34N4O7/c1-14-22(29(33)40)27(38)31(42)20(25(14)35(2)3)13-17-12-19-18(7-8-21(36)24(19)26(37)23(17)28(31)39)15-5-4-6-16(11-15)30(41)34-10-9-32/h4-8,11,17,20,25,36-37,42H,9-10,12-13,32H2,1-3H3,(H2,33,40)(H,34,41)/t17-,20-,25+,31+/m0/s1
• InChIKey: LZTURLMVVOWCIW-KAFKRVNFSA-N
• XLogP: 0.82
• TPSA: 196.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67635689) is (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)NCCN)c5)c4C[C@H]3C[C@H]2[C@@H]1N(C)C.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LZTURLMVVOWCIW-KAFKRVNFSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-14-22(29(33)40)27(38)31(42)20(25(14)35(2)3)13-17-12-19-18(7-8-21(36)24(19)26(37)23(17)28(31)39)15-5-4-6-16(11-15)30(41)34-10-9-32/h4-8,11,17,20,25,36-37,42H,9-10,12-13,32H2,1-3H3,(H2,33,40)(H,34,41)/t17-,20-,25+,31+/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 0.82, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67635689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).