4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C36H58O5 — CID 16750436

About 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 16750436) has the molecular formula C36H58O5 and a molecular weight of 570.86 g/mol. Its IUPAC name is 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 16750436
• Molecular Formula: C36H58O5
• Molecular Weight: 570.86 g/mol
• Exact Mass: 570.43
• IUPAC Name: 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC1=CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1C
• InChI: InChI=1S/C36H58O5/c1-22-12-17-36(21-37)19-18-34(8)24(29(36)23(22)2)10-11-26-33(7)15-14-27(41-28(38)20-31(3,4)30(39)40)32(5,6)25(33)13-16-35(26,34)9/h12,23-27,29,37H,10-11,13-21H2,1-9H3,(H,39,40)/t23?,24?,25?,26?,27-,29?,33-,34+,35+,36+/m0/s1
• InChIKey: JHOOOCKQYKPYAL-GCQIPHGWSA-N
• XLogP: 8.05
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.86
LogP ≤ 5	8.05
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 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 16750436) is 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC1=CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1C.

What is the InChIKey of 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is JHOOOCKQYKPYAL-GCQIPHGWSA-N. The full InChI is InChI=1S/C36H58O5/c1-22-12-17-36(21-37)19-18-34(8)24(29(36)23(22)2)10-11-26-33(7)15-14-27(41-28(38)20-31(3,4)30(39)40)32(5,6)25(33)13-16-35(26,34)9/h12,23-27,29,37H,10-11,13-21H2,1-9H3,(H,39,40)/t23?,24?,25?,26?,27-,29?,33-,34+,35+,36+/m0/s1.

What are the key properties of 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 570.86 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 16750436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).