Amrubicin

C₂₅H₂₅NO₉ — CID 3035016

About Amrubicin

Amrubicin (PubChem CID 3035016) has the molecular formula C₂₅H₂₅NO₉ and a molecular weight of 483.47 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: Amrubicin
• PubChem CID: 3035016
• Molecular Formula: C₂₅H₂₅NO₉
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.15
• IUPAC Name: (7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
• InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-N
• XLogP: 0.63
• TPSA: 176.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Amrubicin?

The IUPAC name of Amrubicin (CID 3035016) is (7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for Amrubicin?

The canonical SMILES for Amrubicin is CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of Amrubicin?

The InChIKey is VJZITPJGSQKZMX-XDPRQOKASA-N. The full InChI is InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1.

What are the key properties of Amrubicin?

Amrubicin has a molecular weight of 483.47 g/mol, XLogP of 0.63, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Amrubicin is sourced from PubChem (CID 3035016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3035016 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 202 — approved-drug record (CC BY-SA 4.0)

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