(1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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

C38H62N2O6 — CID 140521849

About (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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

(1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 140521849) has the molecular formula C38H62N2O6 and a molecular weight of 642.92 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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: (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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: 140521849
• Molecular Formula: C38H62N2O6
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.46
• IUPAC Name: (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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@@]23COCC(C)(C2CC[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]1OCCN1CCC(N)C1
• InChI: InChI=1S/C38H62N2O6/c1-23(2)24(3)34(5)14-15-36(7)27-9-10-30-35(6)21-44-22-38(30,28(27)11-13-37(36,8)31(34)33(42)43)19-29(46-25(4)41)32(35)45-18-17-40-16-12-26(39)20-40/h11,23-24,26-27,29-32H,9-10,12-22,39H2,1-8H3,(H,42,43)/t24-,26?,27+,29-,30?,31-,32+,34-,35?,36-,37+,38+/m1/s1
• InChIKey: ZGVOCUIQXHHTPK-KIQIXTCLSA-N
• XLogP: 5.92
• TPSA: 111.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 140521849) is (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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@@]23COCC(C)(C2CC[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]1OCCN1CCC(N)C1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 ZGVOCUIQXHHTPK-KIQIXTCLSA-N. The full InChI is InChI=1S/C38H62N2O6/c1-23(2)24(3)34(5)14-15-36(7)27-9-10-30-35(6)21-44-22-38(30,28(27)11-13-37(36,8)31(34)33(42)43)19-29(46-25(4)41)32(35)45-18-17-40-16-12-26(39)20-40/h11,23-24,26-27,29-32H,9-10,12-22,39H2,1-8H3,(H,42,43)/t24-,26?,27+,29-,30?,31-,32+,34-,35?,36-,37+,38+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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?

(1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 642.92 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-(3-aminopyrrolidin-1-yl)ethoxy]-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 140521849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).