(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid

C30H44O3 — CID 15958448

About (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid

(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid (PubChem CID 15958448) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid
• PubChem CID: 15958448
• Molecular Formula: C30H44O3
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.33
• IUPAC Name: (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C(C=O)=CC(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20?,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1
• InChIKey: GUPQNHIGLNUBOG-LMRZKBTASA-N
• XLogP: 7.07
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid?

The IUPAC name of (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid (CID 15958448) is (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid.

What is the SMILES notation for (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid?

The canonical SMILES for (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C(C=O)=CC(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid?

The InChIKey is GUPQNHIGLNUBOG-LMRZKBTASA-N. The full InChI is InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20?,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1.

What are the key properties of (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid?

(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid has a molecular weight of 452.68 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid is sourced from PubChem (CID 15958448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).