(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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

C42H69N5O5 — CID 46178704

About (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 46178704) has the molecular formula C42H69N5O5 and a molecular weight of 724.04 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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: 46178704
• Molecular Formula: C42H69N5O5
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.53
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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: CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C42H69N5O5/c1-25(2)26(3)37(7)18-19-39(9)27-14-15-30-38(8)21-51-23-42(30,28(27)16-17-40(39,10)31(37)35(49)50)20-29(32(38)52-22-41(11,43)36(4,5)6)47-33(44-24-45-47)34(48)46(12)13/h16,24-27,29-32H,14-15,17-23,43H2,1-13H3,(H,49,50)/t26-,27+,29-,30+,31-,32+,37-,38+,39-,40+,41+,42?/m1/s1
• InChIKey: FAZWOGPRLGFGAC-NSVPPDFJSA-N
• XLogP: 7.26
• TPSA: 132.80 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	724.04
LogP ≤ 5	7.26
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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 46178704) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 FAZWOGPRLGFGAC-NSVPPDFJSA-N. The full InChI is InChI=1S/C42H69N5O5/c1-25(2)26(3)37(7)18-19-39(9)27-14-15-30-38(8)21-51-23-42(30,28(27)16-17-40(39,10)31(37)35(49)50)20-29(32(38)52-22-41(11,43)36(4,5)6)47-33(44-24-45-47)34(48)46(12)13/h16,24-27,29-32H,14-15,17-23,43H2,1-13H3,(H,49,50)/t26-,27+,29-,30+,31-,32+,37-,38+,39-,40+,41+,42?/m1/s1.

What are the key properties of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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?

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 724.04 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 46178704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).