(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C43H71N5O5 — CID 46179317

About (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 46179317) has the molecular formula C43H71N5O5 and a molecular weight of 738.07 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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: 46179317
• Molecular Formula: C43H71N5O5
• Molecular Weight: 738.07 g/mol
• Exact Mass: 737.55
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CN[C@](C)(CO[C@H]1[C@H](n2ncnc2C(=O)NC(C)C)CC23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C
• InChI: InChI=1S/C43H71N5O5/c1-25(2)28(7)38(8)18-19-40(10)29-14-15-32-39(9)21-52-23-43(32,30(29)16-17-41(40,11)33(38)37(50)51)20-31(34(39)53-22-42(12,44-13)26(3)4)48-35(45-24-46-48)36(49)47-27(5)6/h16,24-29,31-34,44H,14-15,17-23H2,1-13H3,(H,47,49)(H,50,51)/t28-,29+,31-,32+,33-,34+,38-,39+,40-,41+,42-,43?/m1/s1
• InChIKey: UAZBBCUTUMYWQC-GJBUKCHMSA-N
• XLogP: 7.57
• TPSA: 127.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.07
LogP ≤ 5	7.57
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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 46179317) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CN[C@](C)(CO[C@H]1[C@H](n2ncnc2C(=O)NC(C)C)CC23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C.

What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 UAZBBCUTUMYWQC-GJBUKCHMSA-N. The full InChI is InChI=1S/C43H71N5O5/c1-25(2)28(7)38(8)18-19-40(10)29-14-15-32-39(9)21-52-23-43(32,30(29)16-17-41(40,11)33(38)37(50)51)20-31(34(39)53-22-42(12,44-13)26(3)4)48-35(45-24-46-48)36(49)47-27(5)6/h16,24-29,31-34,44H,14-15,17-23H2,1-13H3,(H,47,49)(H,50,51)/t28-,29+,31-,32+,33-,34+,38-,39+,40-,41+,42-,43?/m1/s1.

What are the key properties of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 738.07 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(propan-2-ylcarbamoyl)-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 46179317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).