(1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C37H60N2O7 — CID 58090063

About (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 58090063) has the molecular formula C37H60N2O7 and a molecular weight of 644.89 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 58090063
• Molecular Formula: C37H60N2O7
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.44
• IUPAC Name: (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)OC1C[C@@]23COC[C@](C)(C2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(N)CCCN
• InChI: InChI=1S/C37H60N2O7/c1-21(2)22(3)33(5)13-14-35(7)25-11-12-28-34(6)19-44-20-37(28,26(25)16-29(41)36(35,8)30(33)32(42)43)17-27(46-23(4)40)31(34)45-18-24(39)10-9-15-38/h16,21-22,24-25,27-28,30-31H,9-15,17-20,38-39H2,1-8H3,(H,42,43)/t22-,24?,25+,27?,28?,30-,31+,33-,34-,35-,36+,37+/m1/s1
• InChIKey: RKAKDKFAFWLLTL-DOQIIMIPSA-N
• XLogP: 5.14
• TPSA: 151.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 58090063) is (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)OC1C[C@@]23COC[C@](C)(C2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(N)CCCN.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is RKAKDKFAFWLLTL-DOQIIMIPSA-N. The full InChI is InChI=1S/C37H60N2O7/c1-21(2)22(3)33(5)13-14-35(7)25-11-12-28-34(6)19-44-20-37(28,26(25)16-29(41)36(35,8)30(33)32(42)43)17-27(46-23(4)40)31(34)45-18-24(39)10-9-15-38/h16,21-22,24-25,27-28,30-31H,9-15,17-20,38-39H2,1-8H3,(H,42,43)/t22-,24?,25+,27?,28?,30-,31+,33-,34-,35-,36+,37+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 644.89 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 58090063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).