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

C33H46N2O7 — CID 172782298

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid (PubChem CID 172782298) has the molecular formula C33H46N2O7 and a molecular weight of 582.74 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
• PubChem CID: 172782298
• Molecular Formula: C33H46N2O7
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.33
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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](N6C(=O)CNC6=O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C33H46N2O7/c1-28-11-12-29(2,25(38)39)16-19(28)18-15-20(36)24-30(3)9-8-22(35-23(37)17-34-27(35)42)33(6,26(40)41)21(30)7-10-32(24,5)31(18,4)14-13-28/h15,19,21-22,24H,7-14,16-17H2,1-6H3,(H,34,42)(H,38,39)(H,40,41)/t19-,21+,22-,24+,28+,29-,30-,31+,32+,33-/m0/s1
• InChIKey: OKPFFRMDTUTKNI-POZIXOQASA-N
• XLogP: 5.04
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid (CID 172782298) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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](N6C(=O)CNC6=O)[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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?

The InChIKey is OKPFFRMDTUTKNI-POZIXOQASA-N. The full InChI is InChI=1S/C33H46N2O7/c1-28-11-12-29(2,25(38)39)16-19(28)18-15-20(36)24-30(3)9-8-22(35-23(37)17-34-27(35)42)33(6,26(40)41)21(30)7-10-32(24,5)31(18,4)14-13-28/h15,19,21-22,24H,7-14,16-17H2,1-6H3,(H,34,42)(H,38,39)(H,40,41)/t19-,21+,22-,24+,28+,29-,30-,31+,32+,33-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid has a molecular weight of 582.74 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 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)-10-(2,5-dioxoimidazolidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid is sourced from PubChem (CID 172782298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).