[4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate

About [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate

[4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate (PubChem CID 15542435) has the molecular formula C43H54O8 and a molecular weight of 698.90 g/mol. Its IUPAC name is [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate.

Molecular Properties

Compound Name	[4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate
PubChem CID	15542435
Molecular Formula	C43H54O8
Molecular Weight	698.90 g/mol
Exact Mass	698.38
IUPAC Name	[4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate
SMILES	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@H](CCC(C)(O)COC(=O)c6ccccc6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1
InChI	InChI=1S/C43H54O8/c1-26-35(19-20-41(3,47)25-48-39(45)28-12-8-6-9-13-28)50-36-23-34-32-17-16-30-22-31(49-27(2)44)18-21-42(30,4)33(32)24-37(43(34,5)38(26)36)51-40(46)29-14-10-7-11-15-29/h6-15,23,26,30-33,35-38,47H,16-22,24-25H2,1-5H3/t26-,30+,31+,32-,33+,35-,36+,37-,38+,41?,42+,43-/m1/s1
InChIKey	AZHSUBHPTCXVTH-XTYGYSCESA-N
XLogP	7.73
TPSA	108.36 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate?

The IUPAC name of [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate (CID 15542435) is [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate.

What is the SMILES notation for [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate?

The canonical SMILES for [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@H](CCC(C)(O)COC(=O)c6ccccc6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1.

What is the InChIKey of [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate?

The InChIKey is AZHSUBHPTCXVTH-XTYGYSCESA-N. The full InChI is InChI=1S/C43H54O8/c1-26-35(19-20-41(3,47)25-48-39(45)28-12-8-6-9-13-28)50-36-23-34-32-17-16-30-22-31(49-27(2)44)18-21-42(30,4)33(32)24-37(43(34,5)38(26)36)51-40(46)29-14-10-7-11-15-29/h6-15,23,26,30-33,35-38,47H,16-22,24-25H2,1-5H3/t26-,30+,31+,32-,33+,35-,36+,37-,38+,41?,42+,43-/m1/s1.

What are the key properties of [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate?

[4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate has a molecular weight of 698.90 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-6-yl]-2-hydroxy-2-methylbutyl] benzoate is sourced from PubChem (CID 15542435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).