(1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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

C41H67N5O5 — CID 91314717

About (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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 91314717) has the molecular formula C41H67N5O5 and a molecular weight of 710.02 g/mol. Its IUPAC name is (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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: 91314717
• Molecular Formula: C41H67N5O5
• Molecular Weight: 710.02 g/mol
• Exact Mass: 709.51
• IUPAC Name: (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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: CCN[C@@](C)(CO[C@H]1[C@H](n2ncnc2C(N)=O)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CCC4(C)C1CC[C@H]23)C(C)C
• InChI: InChI=1S/C41H67N5O5/c1-12-44-40(11,25(4)5)21-51-32-29(46-34(33(42)47)43-23-45-46)19-36(7)20-50-22-41(32)28-15-16-39(10)31(35(48)49)37(8,26(6)24(2)3)17-18-38(39,9)27(28)13-14-30(36)41/h15,23-27,29-32,44H,12-14,16-22H2,1-11H3,(H2,42,47)(H,48,49)/t26-,27?,29-,30-,31-,32+,36-,37-,38?,39+,40+,41+/m1/s1
• InChIKey: JWZSGCDJWWHQSB-NMFOKBECSA-N
• XLogP: 6.92
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.02
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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 91314717) is (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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 CCN[C@@](C)(CO[C@H]1[C@H](n2ncnc2C(N)=O)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CCC4(C)C1CC[C@H]23)C(C)C.

What is the InChIKey of (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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 JWZSGCDJWWHQSB-NMFOKBECSA-N. The full InChI is InChI=1S/C41H67N5O5/c1-12-44-40(11,25(4)5)21-51-32-29(46-34(33(42)47)43-23-45-46)19-36(7)20-50-22-41(32)28-15-16-39(10)31(35(48)49)37(8,26(6)24(2)3)17-18-38(39,9)27(28)13-14-30(36)41/h15,23-27,29-32,44H,12-14,16-22H2,1-11H3,(H2,42,47)(H,48,49)/t26-,27?,29-,30-,31-,32+,36-,37-,38?,39+,40+,41+/m1/s1.

What are the key properties of (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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 710.02 g/mol, XLogP of 6.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,14R,15S,19R,20R)-20-(5-carbamoyl-1,2,4-triazol-1-yl)-19-[(2R)-2-(ethylamino)-2,3-dimethylbutoxy]-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 91314717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).