(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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

C43H65N5O4 — CID 91205168

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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
SMILESCCC(N)(CC)CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23
InChIInChI=1S/C43H65N5O4/c1-10-42(44,11-2)24-52-35-32(48-36(46-26-47-48)29-15-20-45-21-16-29)22-38(6)23-51-25-43(35)31-14-17-41(9)34(37(49)50)39(7,28(5)27(3)4)18-19-40(41,8)30(31)12-13-33(38)43/h14-16,20-21,26-28,30,32-35H,10-13,17-19,22-25,44H2,1-9H3,(H,49,50)/t28-,30+,32-,33-,34-,35+,38-,39-,40-,41+,43+/m1/s1
InChIKeyNZYQNIYNENZRAH-QBGXEIKPSA-N
MW716.02 g/mol
LogP8.37
Rot. Bonds10

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 91205168) has the molecular formula C43H65N5O4 and a molecular weight of 716.02 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 CID91205168
Molecular FormulaC43H65N5O4
Molecular Weight716.02 g/mol
Exact Mass715.50
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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
SMILESCCC(N)(CC)CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23
InChIInChI=1S/C43H65N5O4/c1-10-42(44,11-2)24-52-35-32(48-36(46-26-47-48)29-15-20-45-21-16-29)22-38(6)23-51-25-43(35)31-14-17-41(9)34(37(49)50)39(7,28(5)27(3)4)18-19-40(41,8)30(31)12-13-33(38)43/h14-16,20-21,26-28,30,32-35H,10-13,17-19,22-25,44H2,1-9H3,(H,49,50)/t28-,30+,32-,33-,34-,35+,38-,39-,40-,41+,43+/m1/s1
InChIKeyNZYQNIYNENZRAH-QBGXEIKPSA-N
XLogP8.37
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.02
LogP ≤ 58.37
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,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 91205168) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 CCC(N)(CC)CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 NZYQNIYNENZRAH-QBGXEIKPSA-N. The full InChI is InChI=1S/C43H65N5O4/c1-10-42(44,11-2)24-52-35-32(48-36(46-26-47-48)29-15-20-45-21-16-29)22-38(6)23-51-25-43(35)31-14-17-41(9)34(37(49)50)39(7,28(5)27(3)4)18-19-40(41,8)30(31)12-13-33(38)43/h14-16,20-21,26-28,30,32-35H,10-13,17-19,22-25,44H2,1-9H3,(H,49,50)/t28-,30+,32-,33-,34-,35+,38-,39-,40-,41+,43+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 716.02 g/mol, XLogP of 8.37, 10 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,19R,20R)-19-(2-amino-2-ethylbutoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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 91205168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).