(1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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 143941497

About (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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 143941497) has the molecular formula C38H62N6O4 and a molecular weight of 666.95 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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: 143941497
• Molecular Formula: C38H62N6O4
• Molecular Weight: 666.95 g/mol
• Exact Mass: 666.48
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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]4[C@@]5(C)CO[C@@H](C)[C@@]4(C[C@@H](n4nnc(N)n4)[C@@H]5OCC4(N)CCCC4)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C38H62N6O4/c1-22(2)23(3)33(5)17-18-35(7)25-11-12-28-34(6)20-47-24(4)38(28,26(25)13-16-36(35,8)29(33)31(45)46)19-27(44-42-32(39)41-43-44)30(34)48-21-37(40)14-9-10-15-37/h13,22-25,27-30H,9-12,14-21,40H2,1-8H3,(H2,39,42)(H,45,46)/t23-,24+,25+,27-,28+,29-,30+,33-,34-,35-,36+,38+/m1/s1
• InChIKey: ZOSFZYSTYJAOFK-BOJOXRKASA-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 (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 143941497) is (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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]4[C@@]5(C)CO[C@@H](C)[C@@]4(C[C@@H](n4nnc(N)n4)[C@@H]5OCC4(N)CCCC4)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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 ZOSFZYSTYJAOFK-BOJOXRKASA-N. The full InChI is InChI=1S/C38H62N6O4/c1-22(2)23(3)33(5)17-18-35(7)25-11-12-28-34(6)20-47-24(4)38(28,26(25)13-16-36(35,8)29(33)31(45)46)19-27(44-42-32(39)41-43-44)30(34)48-21-37(40)14-9-10-15-37/h13,22-25,27-30H,9-12,14-21,40H2,1-8H3,(H2,39,42)(H,45,46)/t23-,24+,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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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 (1R,5S,6R,7R,10R,11R,14R,15S,18S,20R,21R)-21-[(1-aminocyclopentyl)methoxy]-20-(5-aminotetrazol-2-yl)-5,7,10,15,18-pentamethyl-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 143941497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).