(4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H32N2O9 — CID 158484944

About (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158484944) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158484944
• Molecular Formula: C31H32N2O9
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.21
• IUPAC Name: (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@@H]1c2ccc(CCC(=O)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21
• InChI: InChI=1S/C31H32N2O9/c1-13-16-11-9-15(10-12-17(34)14-7-5-4-6-8-14)24(35)19(16)25(36)20-18(13)26(37)22-23(33(2)3)27(38)21(30(32)41)29(40)31(22,42)28(20)39/h4-9,11,13,18,22-23,26,35-37,40,42H,10,12H2,1-3H3,(H2,32,41)/t13-,18-,22-,23-,26-,31+/m1/s1
• InChIKey: FZKYRDVBAZEAOT-FNWXNRCDSA-N
• XLogP: 1.31
• TPSA: 198.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158484944) is (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2ccc(CCC(=O)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21.

What is the InChIKey of (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FZKYRDVBAZEAOT-FNWXNRCDSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-13-16-11-9-15(10-12-17(34)14-7-5-4-6-8-14)24(35)19(16)25(36)20-18(13)26(37)22-23(33(2)3)27(38)21(30(32)41)29(40)31(22,42)28(20)39/h4-9,11,13,18,22-23,26,35-37,40,42H,10,12H2,1-3H3,(H2,32,41)/t13-,18-,22-,23-,26-,31+/m1/s1.

What are the key properties of (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 1.31, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5R,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-(3-oxo-3-phenylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158484944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).