(4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C29H37NO7 — CID 148898208

About (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 148898208) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 148898208
• Molecular Formula: C29H37NO7
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.26
• IUPAC Name: (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CN(C)CCCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(=O)CC(C)(C)C)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H37NO7/c1-28(2,3)14-21(33)24-20(32)13-17-11-16-12-18-15(7-6-10-30(4)5)8-9-19(31)23(18)25(34)22(16)26(35)29(17,37)27(24)36/h8-9,16-17,31,34,36-37H,6-7,10-14H2,1-5H3/t16-,17+,29+/m1/s1
• InChIKey: UFBZSBDYJTZDAM-WWTSWKCXSA-N
• XLogP: 3.44
• TPSA: 135.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 148898208) is (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CN(C)CCCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(=O)CC(C)(C)C)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is UFBZSBDYJTZDAM-WWTSWKCXSA-N. The full InChI is InChI=1S/C29H37NO7/c1-28(2,3)14-21(33)24-20(32)13-17-11-16-12-18-15(7-6-10-30(4)5)8-9-19(31)23(18)25(34)22(16)26(35)29(17,37)27(24)36/h8-9,16-17,31,34,36-37H,6-7,10-14H2,1-5H3/t16-,17+,29+/m1/s1.

What are the key properties of (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 511.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 148898208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).