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

C38H59NO8 — CID 44537487

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

(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 44537487) has the molecular formula C38H59NO8 and a molecular weight of 657.89 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 44537487
• Molecular Formula: C38H59NO8
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.42
• IUPAC Name: (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)CN1CCC(O)C1
• InChI: InChI=1S/C38H59NO8/c1-22(2)23(3)34(5)14-15-36(7)26-9-10-29-35(6)20-45-21-38(29,27(26)11-13-37(36,8)31(34)33(43)44)17-28(46-24(4)40)32(35)47-30(42)19-39-16-12-25(41)18-39/h11,22-23,25-26,28-29,31-32,41H,9-10,12-21H2,1-8H3,(H,43,44)/t23-,25?,26+,28-,29+,31-,32+,34-,35-,36-,37+,38-/m1/s1
• InChIKey: YGLLEPXQYGPSDG-QYJDLFQBSA-N
• XLogP: 5.49
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 44537487) is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

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

The canonical SMILES for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)CN1CCC(O)C1.

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

The InChIKey is YGLLEPXQYGPSDG-QYJDLFQBSA-N. The full InChI is InChI=1S/C38H59NO8/c1-22(2)23(3)34(5)14-15-36(7)26-9-10-29-35(6)20-45-21-38(29,27(26)11-13-37(36,8)31(34)33(43)44)17-28(46-24(4)40)32(35)47-30(42)19-39-16-12-25(41)18-39/h11,22-23,25-26,28-29,31-32,41H,9-10,12-21H2,1-8H3,(H,43,44)/t23-,25?,26+,28-,29+,31-,32+,34-,35-,36-,37+,38-/m1/s1.

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

(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 657.89 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-hydroxypyrrolidin-1-yl)acetyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 44537487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).