(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C35H57N5O4 — CID 123283857

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 123283857) has the molecular formula C35H57N5O4 and a molecular weight of 611.87 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 123283857
• Molecular Formula: C35H57N5O4
• Molecular Weight: 611.87 g/mol
• Exact Mass: 611.44
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OCC(C)(C)N)[C@H](n1ncnn1)C5
• InChI: InChI=1S/C35H57N5O4/c1-21(2)22(3)32(7)14-15-33(8)23-10-11-26-31(6)16-25(40-38-20-37-39-40)28(44-17-30(4,5)36)35(26,19-43-18-31)24(23)12-13-34(33,9)27(32)29(41)42/h12,20-23,25-28H,10-11,13-19,36H2,1-9H3,(H,41,42)/t22-,23+,25-,26-,27-,28+,31-,32-,33-,34+,35+/m1/s1
• InChIKey: UWWXHBZPWXTCDM-RRDKKWMDSA-N
• XLogP: 5.93
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 123283857) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OCC(C)(C)N)[C@H](n1ncnn1)C5.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is UWWXHBZPWXTCDM-RRDKKWMDSA-N. The full InChI is InChI=1S/C35H57N5O4/c1-21(2)22(3)32(7)14-15-33(8)23-10-11-26-31(6)16-25(40-38-20-37-39-40)28(44-17-30(4,5)36)35(26,19-43-18-31)24(23)12-13-34(33,9)27(32)29(41)42/h12,20-23,25-28H,10-11,13-19,36H2,1-9H3,(H,41,42)/t22-,23+,25-,26-,27-,28+,31-,32-,33-,34+,35+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-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,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 611.87 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-methylpropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(tetrazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 123283857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).