(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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

C46H69N5O6 — CID 90967786

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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
SMILESCOC(=O)c1cc(-c2ncnn2[C@@H]2C[C@]3(C)COC[C@@]4(C5=CC[C@@]6(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]6(C)[C@H]5CC[C@H]34)[C@H]2OC[C@](C)(N)C(C)(C)C)ccn1
InChIInChI=1S/C46H69N5O6/c1-27(2)28(3)42(8)18-19-43(9)30-13-14-34-41(7)22-33(51-37(49-26-50-51)29-16-20-48-32(21-29)39(54)55-12)36(57-24-45(11,47)40(4,5)6)46(34,25-56-23-41)31(30)15-17-44(43,10)35(42)38(52)53/h15-16,20-21,26-28,30,33-36H,13-14,17-19,22-25,47H2,1-12H3,(H,52,53)/t28-,30+,33-,34-,35-,36+,41-,42-,43-,44+,45+,46+/m1/s1
InChIKeyIYIUSKDSJLDSAK-IAEDUDHESA-N
MW788.09 g/mol
LogP8.40
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 90967786) has the molecular formula C46H69N5O6 and a molecular weight of 788.09 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 CID90967786
Molecular FormulaC46H69N5O6
Molecular Weight788.09 g/mol
Exact Mass787.52
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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
SMILESCOC(=O)c1cc(-c2ncnn2[C@@H]2C[C@]3(C)COC[C@@]4(C5=CC[C@@]6(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]6(C)[C@H]5CC[C@H]34)[C@H]2OC[C@](C)(N)C(C)(C)C)ccn1
InChIInChI=1S/C46H69N5O6/c1-27(2)28(3)42(8)18-19-43(9)30-13-14-34-41(7)22-33(51-37(49-26-50-51)29-16-20-48-32(21-29)39(54)55-12)36(57-24-45(11,47)40(4,5)6)46(34,25-56-23-41)31(30)15-17-44(43,10)35(42)38(52)53/h15-16,20-21,26-28,30,33-36H,13-14,17-19,22-25,47H2,1-12H3,(H,52,53)/t28-,30+,33-,34-,35-,36+,41-,42-,43-,44+,45+,46+/m1/s1
InChIKeyIYIUSKDSJLDSAK-IAEDUDHESA-N
XLogP8.40
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.09
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 90967786) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 COC(=O)c1cc(-c2ncnn2[C@@H]2C[C@]3(C)COC[C@@]4(C5=CC[C@@]6(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]6(C)[C@H]5CC[C@H]34)[C@H]2OC[C@](C)(N)C(C)(C)C)ccn1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 IYIUSKDSJLDSAK-IAEDUDHESA-N. The full InChI is InChI=1S/C46H69N5O6/c1-27(2)28(3)42(8)18-19-43(9)30-13-14-34-41(7)22-33(51-37(49-26-50-51)29-16-20-48-32(21-29)39(54)55-12)36(57-24-45(11,47)40(4,5)6)46(34,25-56-23-41)31(30)15-17-44(43,10)35(42)38(52)53/h15-16,20-21,26-28,30,33-36H,13-14,17-19,22-25,47H2,1-12H3,(H,52,53)/t28-,30+,33-,34-,35-,36+,41-,42-,43-,44+,45+,46+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 788.09 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(2-methoxycarbonyl-4-pyridinyl)-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 90967786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).