(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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

C42H66N2O9 — CID 67310122

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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 67310122) has the molecular formula C42H66N2O9 and a molecular weight of 742.99 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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: 67310122
• Molecular Formula: C42H66N2O9
• Molecular Weight: 742.99 g/mol
• Exact Mass: 742.48
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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: CCOC(=O)N1CCC(NCC(=O)O[C@H]2[C@H](OC(C)=O)C[C@@]34COC[C@]2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CC1
• InChI: InChI=1S/C42H66N2O9/c1-10-51-37(49)44-19-14-28(15-20-44)43-22-33(46)53-35-31(52-27(5)45)21-42-24-50-23-39(35,7)32(42)12-11-29-30(42)13-16-41(9)34(36(47)48)38(6,26(4)25(2)3)17-18-40(29,41)8/h13,25-26,28-29,31-32,34-35,43H,10-12,14-24H2,1-9H3,(H,47,48)/t26-,29+,31-,32+,34-,35+,38-,39-,40-,41+,42+/m1/s1
• InChIKey: YTMYRCJAGLMACL-KKYJYLTQSA-N
• XLogP: 6.63
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.99
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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 67310122) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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 CCOC(=O)N1CCC(NCC(=O)O[C@H]2[C@H](OC(C)=O)C[C@@]34COC[C@]2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CC1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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 YTMYRCJAGLMACL-KKYJYLTQSA-N. The full InChI is InChI=1S/C42H66N2O9/c1-10-51-37(49)44-19-14-28(15-20-44)43-22-33(46)53-35-31(52-27(5)45)21-42-24-50-23-39(35,7)32(42)12-11-29-30(42)13-16-41(9)34(36(47)48)38(6,26(4)25(2)3)17-18-40(29,41)8/h13,25-26,28-29,31-32,34-35,43H,10-12,14-24H2,1-9H3,(H,47,48)/t26-,29+,31-,32+,34-,35+,38-,39-,40-,41+,42+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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 742.99 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(1-ethoxycarbonylpiperidin-4-yl)amino]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 67310122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).