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

C43H63N5O4 — CID 59312697

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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 59312697) has the molecular formula C43H63N5O4 and a molecular weight of 714.01 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]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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: 59312697
• Molecular Formula: C43H63N5O4
• Molecular Weight: 714.01 g/mol
• Exact Mass: 713.49
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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](OC[C@@]4(C)CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C43H63N5O4/c1-27(2)28(3)39(5)17-18-41(7)30-10-11-33-40(6)24-51-25-43(33,31(30)12-16-42(41,8)34(39)37(49)50)22-32(35(40)52-23-38(4)15-9-19-46-38)48-36(45-26-47-48)29-13-20-44-21-14-29/h12-14,20-21,26-28,30,32-35,46H,9-11,15-19,22-25H2,1-8H3,(H,49,50)/t28-,30+,32-,33+,34-,35+,38-,39-,40-,41-,42+,43+/m1/s1
• InChIKey: XQJBAZVVFSSTDB-RLMQNPQRSA-N
• XLogP: 8.00
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.01
LogP ≤ 5	8.00
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]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 59312697) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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](OC[C@@]4(C)CCCN4)[C@H](n4ncnc4-c4ccncc4)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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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 XQJBAZVVFSSTDB-RLMQNPQRSA-N. The full InChI is InChI=1S/C43H63N5O4/c1-27(2)28(3)39(5)17-18-41(7)30-10-11-33-40(6)24-51-25-43(33,31(30)12-16-42(41,8)34(39)37(49)50)22-32(35(40)52-23-38(4)15-9-19-46-38)48-36(45-26-47-48)29-13-20-44-21-14-29/h12-14,20-21,26-28,30,32-35,46H,9-11,15-19,22-25H2,1-8H3,(H,49,50)/t28-,30+,32-,33+,34-,35+,38-,39-,40-,41-,42+,43+/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]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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 714.01 g/mol, XLogP of 8.00, 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)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-20-(5-pyridin-4-yl-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 59312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).