(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C37H59N3O7 — CID 66872256

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-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,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 66872256) has the molecular formula C37H59N3O7 and a molecular weight of 657.89 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-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,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 66872256
• Molecular Formula: C37H59N3O7
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.44
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: C/N=C(\N)NC(C)CO[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
• InChI: InChI=1S/C37H59N3O7/c1-20(2)22(4)33(6)13-14-35(8)24-11-12-27-34(7)18-45-19-37(27,25(24)15-28(42)36(35,9)29(33)31(43)44)16-26(47-23(5)41)30(34)46-17-21(3)40-32(38)39-10/h15,20-22,24,26-27,29-30H,11-14,16-19H2,1-10H3,(H,43,44)(H3,38,39,40)/t21?,22-,24+,26-,27+,29-,30+,33-,34-,35-,36+,37+/m1/s1
• InChIKey: QYQWVWPAGTWHCN-LHSVZDFLSA-N
• XLogP: 4.99
• TPSA: 149.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-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,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 66872256) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-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,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-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,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is C/N=C(\N)NC(C)CO[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is QYQWVWPAGTWHCN-LHSVZDFLSA-N. The full InChI is InChI=1S/C37H59N3O7/c1-20(2)22(4)33(6)13-14-35(8)24-11-12-27-34(7)18-45-19-37(27,25(24)15-28(42)36(35,9)29(33)31(43)44)16-26(47-23(5)41)30(34)46-17-21(3)40-32(38)39-10/h15,20-22,24,26-27,29-30H,11-14,16-19H2,1-10H3,(H,43,44)(H3,38,39,40)/t21?,22-,24+,26-,27+,29-,30+,33-,34-,35-,36+,37+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-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,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 657.89 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 66872256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).