(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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

C41H66N4O9 — CID 44537451

About (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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 44537451) has the molecular formula C41H66N4O9 and a molecular weight of 759.00 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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: 44537451
• Molecular Formula: C41H66N4O9
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.48
• IUPAC Name: (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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/C(N)=N/OC(=O)C(N)CCCCN
• InChI: InChI=1S/C41H66N4O9/c1-23(2)24(3)37(5)16-17-39(7)26-12-13-30-38(6)21-51-22-41(30,27(26)14-15-40(39,8)33(37)35(48)49)20-29(52-25(4)46)34(38)53-32(47)19-31(44)45-54-36(50)28(43)11-9-10-18-42/h14,23-24,26,28-30,33-34H,9-13,15-22,42-43H2,1-8H3,(H2,44,45)(H,48,49)/t24-,26+,28?,29-,30+,33-,34+,37-,38-,39-,40+,41-/m1/s1
• InChIKey: PIUXGITUNIOYFW-SLFQNVRQSA-N
• XLogP: 5.08
• TPSA: 215.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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 44537451) is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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/C(N)=N/OC(=O)C(N)CCCCN.

What is the InChIKey of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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 PIUXGITUNIOYFW-SLFQNVRQSA-N. The full InChI is InChI=1S/C41H66N4O9/c1-23(2)24(3)37(5)16-17-39(7)26-12-13-30-38(6)21-51-22-41(30,27(26)14-15-40(39,8)33(37)35(48)49)20-29(52-25(4)46)34(38)53-32(47)19-31(44)45-54-36(50)28(43)11-9-10-18-42/h14,23-24,26,28-30,33-34H,9-13,15-22,42-43H2,1-8H3,(H2,44,45)(H,48,49)/t24-,26+,28?,29-,30+,33-,34+,37-,38-,39-,40+,41-/m1/s1.

What are the key properties of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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 759.00 g/mol, XLogP of 5.08, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(3Z)-3-amino-3-(2,6-diaminohexanoyloxyimino)propanoyl]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 44537451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).