[(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C40H56N4O10 — CID 163714083

About [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 163714083) has the molecular formula C40H56N4O10 and a molecular weight of 752.91 g/mol. Its IUPAC name is [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 163714083
• Molecular Formula: C40H56N4O10
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.40
• IUPAC Name: [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCC4(CCNCC4)C3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C40H56N4O10/c1-24(2)34-32(21-31-12-11-30(20-25(31)3)10-8-9-18-44-19-15-40(23-44)13-16-41-17-14-40)38(43-42-34)54-39-37(52-29(7)48)36(51-28(6)47)35(50-27(5)46)33(53-39)22-49-26(4)45/h8,10-12,20,24,33,35-37,39,41H,9,13-19,21-23H2,1-7H3,(H,42,43)/b10-8+/t33-,35?,36+,37-,39+/m1/s1
• InChIKey: KLUYTUCODMTUGM-CISLPGORSA-N
• XLogP: 4.37
• TPSA: 167.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 163714083) is [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCC4(CCNCC4)C3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is KLUYTUCODMTUGM-CISLPGORSA-N. The full InChI is InChI=1S/C40H56N4O10/c1-24(2)34-32(21-31-12-11-30(20-25(31)3)10-8-9-18-44-19-15-40(23-44)13-16-41-17-14-40)38(43-42-34)54-39-37(52-29(7)48)36(51-28(6)47)35(50-27(5)46)33(53-39)22-49-26(4)45/h8,10-12,20,24,33,35-37,39,41H,9,13-19,21-23H2,1-7H3,(H,42,43)/b10-8+/t33-,35?,36+,37-,39+/m1/s1.

What are the key properties of [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 752.91 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163714083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).