2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid

C31H50O3 — CID 162900685

About 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid

2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid (PubChem CID 162900685) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
• PubChem CID: 162900685
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
• SMILES: C[C@H]1C(=O)CCC2[C@]3(C)CC[C@@]4(C)C5C[C@](C)(CC(=O)O)CC[C@]5(C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H50O3/c1-20-21(32)8-9-22-28(20,4)11-10-23-29(22,5)15-17-31(7)24-18-26(2,19-25(33)34)12-13-27(24,3)14-16-30(23,31)6/h20,22-24H,8-19H2,1-7H3,(H,33,34)/t20-,22?,23?,24?,26+,27+,28+,29-,30+,31-/m0/s1
• InChIKey: IXNDLYSEFZRJIJ-QIXKMHTASA-N
• XLogP: 7.91
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid (CID 162900685) is 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid is C[C@H]1C(=O)CCC2[C@]3(C)CC[C@@]4(C)C5C[C@](C)(CC(=O)O)CC[C@]5(C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid?

The InChIKey is IXNDLYSEFZRJIJ-QIXKMHTASA-N. The full InChI is InChI=1S/C31H50O3/c1-20-21(32)8-9-22-28(20,4)11-10-23-29(22,5)15-17-31(7)24-18-26(2,19-25(33)34)12-13-27(24,3)14-16-30(23,31)6/h20,22-24H,8-19H2,1-7H3,(H,33,34)/t20-,22?,23?,24?,26+,27+,28+,29-,30+,31-/m0/s1.

What are the key properties of 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid?

2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid has a molecular weight of 470.74 g/mol, XLogP of 7.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid is sourced from PubChem (CID 162900685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).