(1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

C30H46O4 — CID 15958447

About (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

(1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid (PubChem CID 15958447) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
• PubChem CID: 15958447
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18?,19?,20-,21+,22?,23?,24-,27-,28-,29+,30+/m1/s1
• InChIKey: SLWJVQQNDGLXTK-RCIHBGOQSA-N
• XLogP: 6.12
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid?

The IUPAC name of (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid (CID 15958447) is (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid.

What is the SMILES notation for (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid?

The canonical SMILES for (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid?

The InChIKey is SLWJVQQNDGLXTK-RCIHBGOQSA-N. The full InChI is InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18?,19?,20-,21+,22?,23?,24-,27-,28-,29+,30+/m1/s1.

What are the key properties of (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid?

(1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,8R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid is sourced from PubChem (CID 15958447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).