Laidlomycin propionate potassium

C₄₀H₆₆O₁₃ — CID 3037236

About Laidlomycin propionate potassium

Laidlomycin propionate potassium (PubChem CID 3037236) has the molecular formula C₄₀H₆₆O₁₃ and a molecular weight of 754.95 g/mol. Its IUPAC name is (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid.

Molecular Properties

• Compound Name: Laidlomycin propionate potassium
• PubChem CID: 3037236
• Molecular Formula: C₄₀H₆₆O₁₃
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.45
• IUPAC Name: (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
• SMILES: CCC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC(=O)CC)[C@H](C)C(=O)O)O5)O4)O3)O2)[C@@H](C)C[C@H]1C
• InChI: InChI=1S/C40H66O13/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45)/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-/m0/s1
• InChIKey: WCKFMTGGCBJGEZ-GLQQXDFUSA-N
• XLogP: 5.15
• TPSA: 176.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of Laidlomycin propionate potassium?

The IUPAC name of Laidlomycin propionate potassium (CID 3037236) is (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid.

What is the SMILES notation for Laidlomycin propionate potassium?

The canonical SMILES for Laidlomycin propionate potassium is CCC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC(=O)CC)[C@H](C)C(=O)O)O5)O4)O3)O2)[C@@H](C)C[C@H]1C.

What is the InChIKey of Laidlomycin propionate potassium?

The InChIKey is WCKFMTGGCBJGEZ-GLQQXDFUSA-N. The full InChI is InChI=1S/C40H66O13/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45)/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-/m0/s1.

What are the key properties of Laidlomycin propionate potassium?

Laidlomycin propionate potassium has a molecular weight of 754.95 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Laidlomycin propionate potassium is sourced from PubChem (CID 3037236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3037236 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5564 — approved-drug record (CC BY-SA 4.0)

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