(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C39H62O7 — CID 58089960

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 58089960) has the molecular formula C39H62O7 and a molecular weight of 642.92 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 58089960
• Molecular Formula: C39H62O7
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.45
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)(C)C(C)C
• InChI: InChI=1S/C39H62O7/c1-22(2)24(5)35(9)15-16-37(11)26-13-14-29-36(10)20-44-21-39(29,27(26)17-30(41)38(37,12)31(35)33(42)43)18-28(46-25(6)40)32(36)45-19-34(7,8)23(3)4/h17,22-24,26,28-29,31-32H,13-16,18-21H2,1-12H3,(H,42,43)/t24-,26+,28-,29+,31-,32+,35-,36-,37-,38+,39+/m1/s1
• InChIKey: SQFMIVOBVHULHZ-REONKKTISA-N
• XLogP: 7.75
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 58089960) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)(C)C(C)C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is SQFMIVOBVHULHZ-REONKKTISA-N. The full InChI is InChI=1S/C39H62O7/c1-22(2)24(5)35(9)15-16-37(11)26-13-14-29-36(10)20-44-21-39(29,27(26)17-30(41)38(37,12)31(35)33(42)43)18-28(46-25(6)40)32(36)45-19-34(7,8)23(3)4/h17,22-24,26,28-29,31-32H,13-16,18-21H2,1-12H3,(H,42,43)/t24-,26+,28-,29+,31-,32+,35-,36-,37-,38+,39+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 642.92 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 58089960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).