(6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C32H49N3O2 — CID 71066042

About (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 71066042) has the molecular formula C32H49N3O2 and a molecular weight of 507.76 g/mol. Its IUPAC name is (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
• PubChem CID: 71066042
• Molecular Formula: C32H49N3O2
• Molecular Weight: 507.76 g/mol
• Exact Mass: 507.38
• IUPAC Name: (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
• SMILES: CC1=C2C3CC(C)(C)C[C@@H](C(=O)O)C3CCC2(C)C2(C)CCC3C(C)(C)c4[nH]nc(N)c4CC3(C)C2C1
• InChI: InChI=1S/C32H49N3O2/c1-17-13-23-30(6)16-21-25(34-35-26(21)33)29(4,5)22(30)10-12-31(23,7)32(8)11-9-18-19(24(17)32)14-28(2,3)15-20(18)27(36)37/h18-20,22-23H,9-16H2,1-8H3,(H,36,37)(H3,33,34,35)/t18?,19?,20-,22?,23?,30?,31?,32?/m1/s1
• InChIKey: ZLGXVXWDIXGMQW-DTJAAQHLSA-N
• XLogP: 7.14
• TPSA: 92.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The IUPAC name of (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71066042) is (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

What is the SMILES notation for (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The canonical SMILES for (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CC1=C2C3CC(C)(C)C[C@@H](C(=O)O)C3CCC2(C)C2(C)CCC3C(C)(C)c4[nH]nc(N)c4CC3(C)C2C1.

What is the InChIKey of (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The InChIKey is ZLGXVXWDIXGMQW-DTJAAQHLSA-N. The full InChI is InChI=1S/C32H49N3O2/c1-17-13-23-30(6)16-21-25(34-35-26(21)33)29(4,5)22(30)10-12-31(23,7)32(8)11-9-18-19(24(17)32)14-28(2,3)15-20(18)27(36)37/h18-20,22-23H,9-16H2,1-8H3,(H,36,37)(H3,33,34,35)/t18?,19?,20-,22?,23?,30?,31?,32?/m1/s1.

What are the key properties of (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

(6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 507.76 g/mol, XLogP of 7.14, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 71066042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).