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

C46H67N5O4 — CID 140549834

IUPAC(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccc(C#N)cc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C46H67N5O4/c1-28(2)29(3)41(7)20-21-43(9)32-16-17-35-42(8)24-54-26-46(35,33(32)18-19-44(43,10)36(41)39(52)53)22-34(37(42)55-25-45(11,48)40(4,5)6)51-38(49-27-50-51)31-14-12-30(23-47)13-15-31/h12-15,18,27-29,32,34-37H,16-17,19-22,24-26,48H2,1-11H3,(H,52,53)/t29-,32+,34-,35+,36-,37+,41-,42?,43-,44+,45+,46+/m1/s1
InChIKeyPWGCRRZPEOEIPW-DCTONOEUSA-N
MW754.07 g/mol
LogP9.10
Rot. Bonds8

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

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 140549834) has the molecular formula C46H67N5O4 and a molecular weight of 754.07 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 CID140549834
Molecular FormulaC46H67N5O4
Molecular Weight754.07 g/mol
Exact Mass753.52
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccc(C#N)cc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C46H67N5O4/c1-28(2)29(3)41(7)20-21-43(9)32-16-17-35-42(8)24-54-26-46(35,33(32)18-19-44(43,10)36(41)39(52)53)22-34(37(42)55-25-45(11,48)40(4,5)6)51-38(49-27-50-51)31-14-12-30(23-47)13-15-31/h12-15,18,27-29,32,34-37H,16-17,19-22,24-26,48H2,1-11H3,(H,52,53)/t29-,32+,34-,35+,36-,37+,41-,42?,43-,44+,45+,46+/m1/s1
InChIKeyPWGCRRZPEOEIPW-DCTONOEUSA-N
XLogP9.10
TPSA136.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.07
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 140549834) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccc(C#N)cc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 PWGCRRZPEOEIPW-DCTONOEUSA-N. The full InChI is InChI=1S/C46H67N5O4/c1-28(2)29(3)41(7)20-21-43(9)32-16-17-35-42(8)24-54-26-46(35,33(32)18-19-44(43,10)36(41)39(52)53)22-34(37(42)55-25-45(11,48)40(4,5)6)51-38(49-27-50-51)31-14-12-30(23-47)13-15-31/h12-15,18,27-29,32,34-37H,16-17,19-22,24-26,48H2,1-11H3,(H,52,53)/t29-,32+,34-,35+,36-,37+,41-,42?,43-,44+,45+,46+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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?
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 754.07 g/mol, XLogP of 9.10, 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,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(4-cyanophenyl)-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 140549834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).