(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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

C42H67N5O5 — CID 91385818

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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 91385818) has the molecular formula C42H67N5O5 and a molecular weight of 722.03 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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: 91385818
• Molecular Formula: C42H67N5O5
• Molecular Weight: 722.03 g/mol
• Exact Mass: 721.51
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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]4[C@@]5(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n1ncnc1C(=O)N1CCC1)C5
• InChI: InChI=1S/C42H67N5O5/c1-25(2)27(5)38(7)16-17-39(8)28-12-13-31-37(6)20-30(47-34(44-24-45-47)35(48)46-18-11-19-46)33(52-22-41(10,43)26(3)4)42(31,23-51-21-37)29(28)14-15-40(39,9)32(38)36(49)50/h14,24-28,30-33H,11-13,15-23,43H2,1-10H3,(H,49,50)/t27-,28+,30-,31-,32-,33+,37-,38-,39-,40+,41+,42+/m1/s1
• InChIKey: HEAJOQCGNJCBBP-NJDXKRBASA-N
• XLogP: 7.01
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.03
LogP ≤ 5	7.01
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 (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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 91385818) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n1ncnc1C(=O)N1CCC1)C5.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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 HEAJOQCGNJCBBP-NJDXKRBASA-N. The full InChI is InChI=1S/C42H67N5O5/c1-25(2)27(5)38(7)16-17-39(8)28-12-13-31-37(6)20-30(47-34(44-24-45-47)35(48)46-18-11-19-46)33(52-22-41(10,43)26(3)4)42(31,23-51-21-37)29(28)14-15-40(39,9)32(38)36(49)50/h14,24-28,30-33H,11-13,15-23,43H2,1-10H3,(H,49,50)/t27-,28+,30-,31-,32-,33+,37-,38-,39-,40+,41+,42+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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 722.03 g/mol, XLogP of 7.01, 9 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-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(azetidine-1-carbonyl)-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 91385818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).