(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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

C38H64N6O4 — CID 123308873

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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 123308873) has the molecular formula C38H64N6O4 and a molecular weight of 668.97 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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: 123308873
• Molecular Formula: C38H64N6O4
• Molecular Weight: 668.97 g/mol
• Exact Mass: 668.50
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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: CN[C@@H](CO[C@H]1[C@H](n2nnc(N)n2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23)C(C)(C)C
• InChI: InChI=1S/C38H64N6O4/c1-22(2)23(3)35(8)16-17-36(9)24-12-13-27-34(7)18-26(44-42-32(39)41-43-44)30(48-19-28(40-11)33(4,5)6)38(27,21-47-20-34)25(24)14-15-37(36,10)29(35)31(45)46/h14,22-24,26-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t23-,24+,26-,27-,28+,29-,30+,34-,35-,36-,37+,38+/m1/s1
• InChIKey: YTFHYPJEDIUZLR-IPJGAKRUSA-N
• XLogP: 6.40
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.97
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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 123308873) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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 CN[C@@H](CO[C@H]1[C@H](n2nnc(N)n2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23)C(C)(C)C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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 YTFHYPJEDIUZLR-IPJGAKRUSA-N. The full InChI is InChI=1S/C38H64N6O4/c1-22(2)23(3)35(8)16-17-36(9)24-12-13-27-34(7)18-26(44-42-32(39)41-43-44)30(48-19-28(40-11)33(4,5)6)38(27,21-47-20-34)25(24)14-15-37(36,10)29(35)31(45)46/h14,22-24,26-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t23-,24+,26-,27-,28+,29-,30+,34-,35-,36-,37+,38+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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 668.97 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-3,3-dimethyl-2-(methylamino)butoxy]-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 123308873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).