(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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

C43H71N5O5 — CID 68658655

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)NC(C)(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C43H71N5O5/c1-25(2)27(5)38(9)18-19-40(11)28-14-15-31-39(10)21-52-23-43(31,29(28)16-17-41(40,12)32(38)36(50)51)20-30(33(39)53-22-42(13,44)26(3)4)48-34(45-24-46-48)35(49)47-37(6,7)8/h16,24-28,30-33H,14-15,17-23,44H2,1-13H3,(H,47,49)(H,50,51)/t27-,28+,30-,31+,32-,33+,38-,39-,40-,41+,42+,43+/m1/s1
InChIKeyASTILUFGZBWELF-JUFMABBMSA-N
MW738.07 g/mol
LogP7.69
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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 68658655) has the molecular formula C43H71N5O5 and a molecular weight of 738.07 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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 CID68658655
Molecular FormulaC43H71N5O5
Molecular Weight738.07 g/mol
Exact Mass737.55
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)NC(C)(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C43H71N5O5/c1-25(2)27(5)38(9)18-19-40(11)28-14-15-31-39(10)21-52-23-43(31,29(28)16-17-41(40,12)32(38)36(50)51)20-30(33(39)53-22-42(13,44)26(3)4)48-34(45-24-46-48)35(49)47-37(6,7)8/h16,24-28,30-33H,14-15,17-23,44H2,1-13H3,(H,47,49)(H,50,51)/t27-,28+,30-,31+,32-,33+,38-,39-,40-,41+,42+,43+/m1/s1
InChIKeyASTILUFGZBWELF-JUFMABBMSA-N
XLogP7.69
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.07
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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 68658655) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)NC(C)(C)C)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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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 ASTILUFGZBWELF-JUFMABBMSA-N. The full InChI is InChI=1S/C43H71N5O5/c1-25(2)27(5)38(9)18-19-40(11)28-14-15-31-39(10)21-52-23-43(31,29(28)16-17-41(40,12)32(38)36(50)51)20-30(33(39)53-22-42(13,44)26(3)4)48-34(45-24-46-48)35(49)47-37(6,7)8/h16,24-28,30-33H,14-15,17-23,44H2,1-13H3,(H,47,49)(H,50,51)/t27-,28+,30-,31+,32-,33+,38-,39-,40-,41+,42+,43+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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 738.07 g/mol, XLogP of 7.69, 9 rotatable bonds, 3 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-dimethylbutoxy]-20-[5-(tert-butylcarbamoyl)-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 68658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).