(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C45H69N5O4 — CID 68658680

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-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-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 68658680) has the molecular formula C45H69N5O4 and a molecular weight of 744.08 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-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-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 68658680
• Molecular Formula: C45H69N5O4
• Molecular Weight: 744.08 g/mol
• Exact Mass: 743.53
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: Cc1cc(-c2ncnn2[C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)(C)C)ccn1
• InChI: InChI=1S/C45H69N5O4/c1-27(2)29(4)40(8)18-19-42(10)31-13-14-34-41(9)23-53-25-45(34,32(31)15-17-43(42,11)35(40)38(51)52)22-33(36(41)54-24-44(12,46)39(5,6)7)50-37(48-26-49-50)30-16-20-47-28(3)21-30/h15-16,20-21,26-27,29,31,33-36H,13-14,17-19,22-25,46H2,1-12H3,(H,51,52)/t29-,31+,33-,34+,35-,36+,40-,41-,42-,43+,44+,45+/m1/s1
• InChIKey: MWILOTFVCIKSEM-XMGWYVLISA-N
• XLogP: 8.93
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.08
LogP ≤ 5	8.93
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,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-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-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 68658680) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-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-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-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-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is Cc1cc(-c2ncnn2[C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)(C)C)ccn1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is MWILOTFVCIKSEM-XMGWYVLISA-N. The full InChI is InChI=1S/C45H69N5O4/c1-27(2)29(4)40(8)18-19-42(10)31-13-14-34-41(9)23-53-25-45(34,32(31)15-17-43(42,11)35(40)38(51)52)22-33(36(41)54-24-44(12,46)39(5,6)7)50-37(48-26-49-50)30-16-20-47-28(3)21-30/h15-16,20-21,26-27,29,31,33-36H,13-14,17-19,22-25,46H2,1-12H3,(H,51,52)/t29-,31+,33-,34+,35-,36+,40-,41-,42-,43+,44+,45+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-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-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 744.08 g/mol, XLogP of 8.93, 8 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,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 68658680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).