Aclacur

C₄₂H₅₃NO₁₅ — CID 86289437

About Aclacur

Aclacur (PubChem CID 86289437) has the molecular formula C₄₂H₅₃NO₁₅ and a molecular weight of 811.88 g/mol. Its IUPAC name is (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylazaniumyl)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-6,11-dioxo-3,4-dihydro-1H-tetracen-5-olate.

Molecular Properties

• Compound Name: Aclacur
• PubChem CID: 86289437
• Molecular Formula: C₄₂H₅₃NO₁₅
• Molecular Weight: 811.88 g/mol
• Exact Mass: 811.34
• IUPAC Name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylazaniumyl)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-6,11-dioxo-3,4-dihydro-1H-tetracen-5-olate
• SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
• InChI: InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
• InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
• XLogP: 1.11
• TPSA: 221.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.88
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aclacur?

The IUPAC name of Aclacur (CID 86289437) is (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylazaniumyl)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-6,11-dioxo-3,4-dihydro-1H-tetracen-5-olate.

What is the SMILES notation for Aclacur?

The canonical SMILES for Aclacur is CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC.

What is the InChIKey of Aclacur?

The InChIKey is USZYSDMBJDPRIF-SVEJIMAYSA-N. The full InChI is InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1.

What are the key properties of Aclacur?

Aclacur has a molecular weight of 811.88 g/mol, XLogP of 1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Aclacur is sourced from PubChem (CID 86289437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86289437 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 80 — approved-drug record (CC BY-SA 4.0)

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