(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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

C40H64N2O8 — CID 25259408

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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 25259408) has the molecular formula C40H64N2O8 and a molecular weight of 700.96 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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: 25259408
• Molecular Formula: C40H64N2O8
• Molecular Weight: 700.96 g/mol
• Exact Mass: 700.47
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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)NCCCCC(N)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
• InChI: InChI=1S/C40H64N2O8/c1-23(2)24(3)36(6)17-18-38(8)27-13-14-31-37(7)21-48-22-40(31,28(27)15-16-39(38,9)32(36)34(45)46)20-30(49-26(5)44)33(37)50-35(47)29(41)12-10-11-19-42-25(4)43/h15,23-24,27,29-33H,10-14,16-22,41H2,1-9H3,(H,42,43)(H,45,46)/t24-,27+,29?,30-,31+,32-,33+,36-,37+,38-,39+,40+/m1/s1
• InChIKey: GKKCMINDFHELAA-UQVQBAHTSA-N
• XLogP: 6.05
• TPSA: 154.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.96
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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 25259408) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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)NCCCCC(N)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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 GKKCMINDFHELAA-UQVQBAHTSA-N. The full InChI is InChI=1S/C40H64N2O8/c1-23(2)24(3)36(6)17-18-38(8)27-13-14-31-37(7)21-48-22-40(31,28(27)15-16-39(38,9)32(36)34(45)46)20-30(49-26(5)44)33(37)50-35(47)29(41)12-10-11-19-42-25(4)43/h15,23-24,27,29-33H,10-14,16-22,41H2,1-9H3,(H,42,43)(H,45,46)/t24-,27+,29?,30-,31+,32-,33+,36-,37+,38-,39+,40+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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 700.96 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-(6-acetamido-2-aminohexanoyl)oxy-20-acetyloxy-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 25259408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).