(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid

C33H46N2O5 — CID 172757754

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid (PubChem CID 172757754) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
• PubChem CID: 172757754
• Molecular Formula: C33H46N2O5
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.34
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
• SMILES: C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](n6cccn6)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C33H46N2O5/c1-28-12-13-29(2,26(37)38)19-21(28)20-18-22(36)25-30(3)10-9-24(35-17-7-16-34-35)33(6,27(39)40)23(30)8-11-32(25,5)31(20,4)15-14-28/h7,16-18,21,23-25H,8-15,19H2,1-6H3,(H,37,38)(H,39,40)/t21-,23+,24-,25+,28+,29-,30-,31+,32+,33-/m0/s1
• InChIKey: LGKXCNLSCLLCMR-UTSZEETASA-N
• XLogP: 6.55
• TPSA: 109.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid (CID 172757754) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid is C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](n6cccn6)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?

The InChIKey is LGKXCNLSCLLCMR-UTSZEETASA-N. The full InChI is InChI=1S/C33H46N2O5/c1-28-12-13-29(2,26(37)38)19-21(28)20-18-22(36)25-30(3)10-9-24(35-17-7-16-34-35)33(6,27(39)40)23(30)8-11-32(25,5)31(20,4)15-14-28/h7,16-18,21,23-25H,8-15,19H2,1-6H3,(H,37,38)(H,39,40)/t21-,23+,24-,25+,28+,29-,30-,31+,32+,33-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid has a molecular weight of 550.74 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-pyrazol-1-yl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid is sourced from PubChem (CID 172757754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).