(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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

C38H60N2O8 — CID 87350843

About (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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

(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 87350843) has the molecular formula C38H60N2O8 and a molecular weight of 672.90 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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: (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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: 87350843
• Molecular Formula: C38H60N2O8
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.43
• IUPAC Name: (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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)CCCNC=O
• InChI: InChI=1S/C38H60N2O8/c1-22(2)23(3)34(5)15-16-36(7)25-11-12-29-35(6)19-46-20-38(29,26(25)13-14-37(36,8)30(34)32(43)44)18-28(47-24(4)42)31(35)48-33(45)27(39)10-9-17-40-21-41/h13,21-23,25,27-31H,9-12,14-20,39H2,1-8H3,(H,40,41)(H,43,44)/t23-,25+,27?,28-,29+,30-,31+,34-,35+,36-,37+,38-/m1/s1
• InChIKey: VWAGZKLODDBLGE-NTOIUXPYSA-N
• XLogP: 5.27
• TPSA: 154.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 87350843) is (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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)CCCNC=O.

What is the InChIKey of (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 VWAGZKLODDBLGE-NTOIUXPYSA-N. The full InChI is InChI=1S/C38H60N2O8/c1-22(2)23(3)34(5)15-16-36(7)25-11-12-29-35(6)19-46-20-38(29,26(25)13-14-37(36,8)30(34)32(43)44)18-28(47-24(4)42)31(35)48-33(45)27(39)10-9-17-40-21-41/h13,21-23,25,27-31H,9-12,14-20,39H2,1-8H3,(H,40,41)(H,43,44)/t23-,25+,27?,28-,29+,30-,31+,34-,35+,36-,37+,38-/m1/s1.

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

(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 672.90 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-(2-amino-5-formamidopentanoyl)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 87350843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).