(2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid

C37H51NO2 — CID 42617848

About (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid

(2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid (PubChem CID 42617848) has the molecular formula C37H51NO2 and a molecular weight of 541.82 g/mol. Its IUPAC name is (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid.

Molecular Properties

• Compound Name: (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid
• PubChem CID: 42617848
• Molecular Formula: C37H51NO2
• Molecular Weight: 541.82 g/mol
• Exact Mass: 541.39
• IUPAC Name: (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6c(n(C)c7ccccc67)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C37H51NO2/c1-22(2)23-15-18-37(32(39)40)20-19-35(6)26(30(23)37)13-14-29-34(5)21-25-24-11-9-10-12-27(24)38(8)31(25)33(3,4)28(34)16-17-36(29,35)7/h9-12,23,26,28-30H,1,13-21H2,2-8H3,(H,39,40)/t23?,26?,28?,29?,30?,34-,35+,36+,37-/m0/s1
• InChIKey: PTOSZFYITDVBIQ-FJNJAAGISA-N
• XLogP: 8.93
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.82
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid?

The IUPAC name of (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid (CID 42617848) is (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid.

What is the SMILES notation for (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid?

The canonical SMILES for (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6c(n(C)c7ccccc67)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid?

The InChIKey is PTOSZFYITDVBIQ-FJNJAAGISA-N. The full InChI is InChI=1S/C37H51NO2/c1-22(2)23-15-18-37(32(39)40)20-19-35(6)26(30(23)37)13-14-29-34(5)21-25-24-11-9-10-12-27(24)38(8)31(25)33(3,4)28(34)16-17-36(29,35)7/h9-12,23,26,28-30H,1,13-21H2,2-8H3,(H,39,40)/t23?,26?,28?,29?,30?,34-,35+,36+,37-/m0/s1.

What are the key properties of (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid?

(2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid has a molecular weight of 541.82 g/mol, XLogP of 8.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid is sourced from PubChem (CID 42617848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).