[(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate

C42H55F3O11 — CID 25192795

About [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate

[(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate (PubChem CID 25192795) has the molecular formula C42H55F3O11 and a molecular weight of 792.88 g/mol. Its IUPAC name is [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate.

Molecular Properties

• Compound Name: [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate
• PubChem CID: 25192795
• Molecular Formula: C42H55F3O11
• Molecular Weight: 792.88 g/mol
• Exact Mass: 792.37
• IUPAC Name: [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate
• SMILES: CC(=O)OC[C@@](C)(C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]2[C@@H]1C)OC(=O)C(F)(F)F
• InChI: InChI=1S/C42H55F3O11/c1-22-35-32(18-31-29-14-13-27-17-28(52-24(3)47)15-16-40(27,6)30(29)19-34(41(31,35)7)53-25(4)48)54-36(22)33(55-37(49)26-11-9-8-10-12-26)20-39(5,21-51-23(2)46)56-38(50)42(43,44)45/h8-12,22,27-36H,13-21H2,1-7H3/t22-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,39+,40-,41+/m0/s1
• InChIKey: ODLSQSBMHMDNED-BSZJMSMOSA-N
• XLogP: 7.18
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.88
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate?

The IUPAC name of [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate (CID 25192795) is [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate.

What is the SMILES notation for [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate?

The canonical SMILES for [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate is CC(=O)OC[C@@](C)(C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]2[C@@H]1C)OC(=O)C(F)(F)F.

What is the InChIKey of [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate?

The InChIKey is ODLSQSBMHMDNED-BSZJMSMOSA-N. The full InChI is InChI=1S/C42H55F3O11/c1-22-35-32(18-31-29-14-13-27-17-28(52-24(3)47)15-16-40(27,6)30(29)19-34(41(31,35)7)53-25(4)48)54-36(22)33(55-37(49)26-11-9-8-10-12-26)20-39(5,21-51-23(2)46)56-38(50)42(43,44)45/h8-12,22,27-36H,13-21H2,1-7H3/t22-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,39+,40-,41+/m0/s1.

What are the key properties of [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate?

[(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate has a molecular weight of 792.88 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-4-acetyloxy-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate is sourced from PubChem (CID 25192795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).