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

C45H69N5O4 — CID 59312791

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 59312791) 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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 59312791
• 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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)(C)C
• InChI: InChI=1S/C45H69N5O4/c1-28(2)29(3)40(7)19-20-42(9)31-13-14-34-41(8)24-53-26-45(34,32(31)15-18-43(42,10)35(40)38(51)52)23-33(36(41)54-25-44(11,46-12)39(4,5)6)50-37(48-27-49-50)30-16-21-47-22-17-30/h15-17,21-22,27-29,31,33-36,46H,13-14,18-20,23-26H2,1-12H3,(H,51,52)/t29-,31+,33-,34+,35-,36+,40-,41-,42-,43+,44+,45+/m1/s1
• InChIKey: NNYJNCHBEONYEU-XMGWYVLISA-N
• XLogP: 8.88
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.08
LogP ≤ 5	8.88
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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 59312791) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)(C)C.

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

The InChIKey is NNYJNCHBEONYEU-XMGWYVLISA-N. The full InChI is InChI=1S/C45H69N5O4/c1-28(2)29(3)40(7)19-20-42(9)31-13-14-34-41(8)24-53-26-45(34,32(31)15-18-43(42,10)35(40)38(51)52)23-33(36(41)54-25-44(11,46-12)39(4,5)6)50-37(48-27-49-50)30-16-21-47-22-17-30/h15-17,21-22,27-29,31,33-36,46H,13-14,18-20,23-26H2,1-12H3,(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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-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 8.88, 9 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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-21-[(2R)-2,3,3-trimethyl-2-(methylamino)butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 59312791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).