(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C40H54N4O2 — CID 164616085

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164616085) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
• PubChem CID: 164616085
• Molecular Formula: C40H54N4O2
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.42
• IUPAC Name: (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H54N4O2/c1-24(2)26-14-18-40(35(45)46)20-19-38(6)28(33(26)40)12-13-32-37(5)22-30-34(36(3,4)31(37)15-17-39(32,38)7)44(43-42-30)21-16-25-23-41-29-11-9-8-10-27(25)29/h8-11,23,26,28,31-33,41H,1,12-22H2,2-7H3,(H,45,46)/t26-,28+,31-,32+,33+,37-,38+,39+,40-/m0/s1
• InChIKey: FLBIXECZJCSMLQ-ULJZLOTCSA-N
• XLogP: 8.76
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164616085) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The InChIKey is FLBIXECZJCSMLQ-ULJZLOTCSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-24(2)26-14-18-40(35(45)46)20-19-38(6)28(33(26)40)12-13-32-37(5)22-30-34(36(3,4)31(37)15-17-39(32,38)7)44(43-42-30)21-16-25-23-41-29-11-9-8-10-27(25)29/h8-11,23,26,28,31-33,41H,1,12-22H2,2-7H3,(H,45,46)/t26-,28+,31-,32+,33+,37-,38+,39+,40-/m0/s1.

What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 622.90 g/mol, XLogP of 8.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164616085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).