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

C31H50O3 — CID 54017010

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

2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid (PubChem CID 54017010) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
• PubChem CID: 54017010
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: 2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
• SMILES: CC1(C)CC[C@]2(CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C31H50O3/c1-26(2)14-16-31(19-25(33)34)17-15-29(6)20(21(31)18-26)8-9-23-28(5)12-11-24(32)27(3,4)22(28)10-13-30(23,29)7/h20-23H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22?,23-,28+,29-,30-,31-/m1/s1
• InChIKey: KWHXEWQWENIUQW-DDJXDOLDSA-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-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid?

The IUPAC name of 2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid (CID 54017010) is 2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid.

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

The canonical SMILES for 2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid is CC1(C)CC[C@]2(CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1.

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

The InChIKey is KWHXEWQWENIUQW-DDJXDOLDSA-N. The full InChI is InChI=1S/C31H50O3/c1-26(2)14-16-31(19-25(33)34)17-15-29(6)20(21(31)18-26)8-9-23-28(5)12-11-24(32)27(3,4)22(28)10-13-30(23,29)7/h20-23H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22?,23-,28+,29-,30-,31-/m1/s1.

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

2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-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-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid is sourced from PubChem (CID 54017010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).