(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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

C38H62N2O7 — CID 67310696

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 67310696) has the molecular formula C38H62N2O7 and a molecular weight of 658.92 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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: 67310696
• Molecular Formula: C38H62N2O7
• Molecular Weight: 658.92 g/mol
• Exact Mass: 658.46
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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)CNCCN(C)C
• InChI: InChI=1S/C38H62N2O7/c1-23(2)24(3)34(5)15-16-36(7)26-11-12-29-35(6)21-45-22-38(29,27(26)13-14-37(36,8)31(34)33(43)44)19-28(46-25(4)41)32(35)47-30(42)20-39-17-18-40(9)10/h13,23-24,26,28-29,31-32,39H,11-12,14-22H2,1-10H3,(H,43,44)/t24-,26+,28-,29+,31-,32+,34-,35-,36-,37+,38+/m1/s1
• InChIKey: FDJRBZDWSHTHRZ-JKWGCUBSSA-N
• XLogP: 5.57
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 67310696) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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)CNCCN(C)C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 FDJRBZDWSHTHRZ-JKWGCUBSSA-N. The full InChI is InChI=1S/C38H62N2O7/c1-23(2)24(3)34(5)15-16-36(7)26-11-12-29-35(6)21-45-22-38(29,27(26)13-14-37(36,8)31(34)33(43)44)19-28(46-25(4)41)32(35)47-30(42)20-39-17-18-40(9)10/h13,23-24,26,28-29,31-32,39H,11-12,14-22H2,1-10H3,(H,43,44)/t24-,26+,28-,29+,31-,32+,34-,35-,36-,37+,38+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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?

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 658.92 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[2-(dimethylamino)ethylamino]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 67310696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).