(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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

C38H62N6O4 — CID 46181866

About (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 46181866) has the molecular formula C38H62N6O4 and a molecular weight of 666.95 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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: 46181866
• Molecular Formula: C38H62N6O4
• Molecular Weight: 666.95 g/mol
• Exact Mass: 666.48
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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]4C5(COC[C@]4(C)[C@@H](OCC4(N)CCCCC4)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C38H62N6O4/c1-23(2)24(3)33(4)17-18-35(6)25-11-12-28-34(5)20-47-22-38(28,26(25)13-16-36(35,7)29(33)31(45)46)19-27(44-42-32(39)41-43-44)30(34)48-21-37(40)14-9-8-10-15-37/h13,23-25,27-30H,8-12,14-22,40H2,1-7H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34+,35-,36+,38?/m1/s1
• InChIKey: VNLBVEHRMKDBCT-FKZCYVEZSA-N
• XLogP: 6.43
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.95
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 46181866) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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]4C5(COC[C@]4(C)[C@@H](OCC4(N)CCCCC4)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 VNLBVEHRMKDBCT-FKZCYVEZSA-N. The full InChI is InChI=1S/C38H62N6O4/c1-23(2)24(3)33(4)17-18-35(6)25-11-12-28-34(5)20-47-22-38(28,26(25)13-16-36(35,7)29(33)31(45)46)19-27(44-42-32(39)41-43-44)30(34)48-21-37(40)14-9-8-10-15-37/h13,23-25,27-30H,8-12,14-22,40H2,1-7H3,(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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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?

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 666.95 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(1-aminocyclohexyl)methoxy]-20-(5-aminotetrazol-2-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 46181866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).