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

C44H70N2O10 — CID 25259184

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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 25259184) has the molecular formula C44H70N2O10 and a molecular weight of 787.05 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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: 25259184
• Molecular Formula: C44H70N2O10
• Molecular Weight: 787.05 g/mol
• Exact Mass: 786.50
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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)C(N)CCCCNC(=O)C(C)(C)OC(C)=O
• InChI: InChI=1S/C44H70N2O10/c1-25(2)26(3)40(8)19-20-42(10)29-15-16-33-41(9)23-53-24-44(33,30(29)17-18-43(42,11)34(40)36(49)50)22-32(54-27(4)47)35(41)55-37(51)31(45)14-12-13-21-46-38(52)39(6,7)56-28(5)48/h17,25-26,29,31-35H,12-16,18-24,45H2,1-11H3,(H,46,52)(H,49,50)/t26-,29+,31?,32-,33+,34-,35+,40-,41+,42-,43+,44+/m1/s1
• InChIKey: JFIAHNUPUDFEDB-JJWGAHGTSA-N
• XLogP: 6.37
• TPSA: 180.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.05
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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 25259184) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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)C(N)CCCCNC(=O)C(C)(C)OC(C)=O.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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 JFIAHNUPUDFEDB-JJWGAHGTSA-N. The full InChI is InChI=1S/C44H70N2O10/c1-25(2)26(3)40(8)19-20-42(10)29-15-16-33-41(9)23-53-24-44(33,30(29)17-18-43(42,11)34(40)36(49)50)22-32(54-27(4)47)35(41)55-37(51)31(45)14-12-13-21-46-38(52)39(6,7)56-28(5)48/h17,25-26,29,31-35H,12-16,18-24,45H2,1-11H3,(H,46,52)(H,49,50)/t26-,29+,31?,32-,33+,34-,35+,40-,41+,42-,43+,44+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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 787.05 g/mol, XLogP of 6.37, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[6-[(2-acetyloxy-2-methylpropanoyl)amino]-2-aminohexanoyl]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 25259184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).