[(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate

C36H50O6 — CID 58825202

About [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate

[(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate (PubChem CID 58825202) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
• PubChem CID: 58825202
• Molecular Formula: C36H50O6
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.36
• IUPAC Name: [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
• SMILES: C=C(C)CCC1O[C@@]2(O)CC3C4CCC5C[C@@H](OC(C)=O)CC[C@]5(C)C4C[C@@H](OC(=O)c4ccccc4)[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C36H50O6/c1-21(2)12-15-30-22(3)32-35(6)29(20-36(32,39)42-30)27-14-13-25-18-26(40-23(4)37)16-17-34(25,5)28(27)19-31(35)41-33(38)24-10-8-7-9-11-24/h7-11,22,25-32,39H,1,12-20H2,2-6H3/t22-,25?,26+,27?,28?,29?,30?,31-,32-,34+,35-,36+/m1/s1
• InChIKey: ITRDRRZEPRKTNY-DGUOHRLOSA-N
• XLogP: 7.10
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?

The IUPAC name of [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate (CID 58825202) is [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate.

What is the SMILES notation for [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?

The canonical SMILES for [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate is C=C(C)CCC1O[C@@]2(O)CC3C4CCC5C[C@@H](OC(C)=O)CC[C@]5(C)C4C[C@@H](OC(=O)c4ccccc4)[C@]3(C)[C@H]2[C@@H]1C.

What is the InChIKey of [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?

The InChIKey is ITRDRRZEPRKTNY-DGUOHRLOSA-N. The full InChI is InChI=1S/C36H50O6/c1-21(2)12-15-30-22(3)32-35(6)29(20-36(32,39)42-30)27-14-13-25-18-26(40-23(4)37)16-17-34(25,5)28(27)19-31(35)41-33(38)24-10-8-7-9-11-24/h7-11,22,25-32,39H,1,12-20H2,2-6H3/t22-,25?,26+,27?,28?,29?,30?,31-,32-,34+,35-,36+/m1/s1.

What are the key properties of [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?

[(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate has a molecular weight of 578.79 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate is sourced from PubChem (CID 58825202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).