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

C38H62N6O5 — CID 140567840

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 140567840) has the molecular formula C38H62N6O5 and a molecular weight of 682.95 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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: 140567840
• Molecular Formula: C38H62N6O5
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.48
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CNC1(CO[C@H]2[C@H](n3nnc(N)n3)C[C@@]34COCC2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1
• InChI: InChI=1S/C38H62N6O5/c1-23(2)24(3)33(4)13-14-35(6)25-9-10-28-34(5)20-48-22-38(28,26(25)11-12-36(35,7)29(33)31(45)46)19-27(44-42-32(39)41-43-44)30(34)49-21-37(40-8)15-17-47-18-16-37/h11,23-25,27-30,40H,9-10,12-22H2,1-8H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,38+/m1/s1
• InChIKey: OYXBRHLPTKJJOS-CHQFRZCASA-N
• XLogP: 5.54
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 140567840) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CNC1(CO[C@H]2[C@H](n3nnc(N)n3)C[C@@]34COCC2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 OYXBRHLPTKJJOS-CHQFRZCASA-N. The full InChI is InChI=1S/C38H62N6O5/c1-23(2)24(3)33(4)13-14-35(6)25-9-10-28-34(5)20-48-22-38(28,26(25)11-12-36(35,7)29(33)31(45)46)19-27(44-42-32(39)41-43-44)30(34)49-21-37(40-8)15-17-47-18-16-37/h11,23-25,27-30,40H,9-10,12-22H2,1-8H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,38+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 682.95 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 140567840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).