(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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

C37H60N6O5 — CID 58432667

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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 58432667) has the molecular formula C37H60N6O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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: 58432667
• Molecular Formula: C37H60N6O5
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.46
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC4(N)CCOCC4)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C37H60N6O5/c1-22(2)23(3)32(4)12-13-34(6)24-8-9-27-33(5)19-47-21-37(27,25(24)10-11-35(34,7)28(32)30(44)45)18-26(43-41-31(38)40-42-43)29(33)48-20-36(39)14-16-46-17-15-36/h10,22-24,26-29H,8-9,11-21,39H2,1-7H3,(H2,38,41)(H,44,45)/t23-,24+,26-,27+,28-,29+,32-,33-,34-,35+,37+/m1/s1
• InChIKey: LYMYLCWIWMBCRT-OJQMLNEJSA-N
• XLogP: 5.28
• TPSA: 160.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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 58432667) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC4(N)CCOCC4)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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 LYMYLCWIWMBCRT-OJQMLNEJSA-N. The full InChI is InChI=1S/C37H60N6O5/c1-22(2)23(3)32(4)12-13-34(6)24-8-9-27-33(5)19-47-21-37(27,25(24)10-11-35(34,7)28(32)30(44)45)18-26(43-41-31(38)40-42-43)29(33)48-20-36(39)14-16-46-17-15-36/h10,22-24,26-29H,8-9,11-21,39H2,1-7H3,(H2,38,41)(H,44,45)/t23-,24+,26-,27+,28-,29+,32-,33-,34-,35+,37+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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 668.92 g/mol, XLogP of 5.28, 7 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,15S,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-aminotetrazol-2-yl)-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 58432667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).