(4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C30H47NO4 — CID 165437383

About (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 165437383) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 165437383
• Molecular Formula: C30H47NO4
• Molecular Weight: 485.71 g/mol
• Exact Mass: 485.35
• IUPAC Name: (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CC2C3=CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)[C@H](O)C1
• InChI: InChI=1S/C30H47NO4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31-35)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)23(32)17-25/h8,19-21,23,32,35H,9-17H2,1-7H3,(H,33,34)/b31-22+/t19?,20?,21?,23-,27+,28-,29-,30+/m1/s1
• InChIKey: ABZCSJWNWQFWHL-KLDOQDBNSA-N
• XLogP: 6.67
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 165437383) is (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC2C3=CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)[C@H](O)C1.

What is the InChIKey of (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is ABZCSJWNWQFWHL-KLDOQDBNSA-N. The full InChI is InChI=1S/C30H47NO4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31-35)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)23(32)17-25/h8,19-21,23,32,35H,9-17H2,1-7H3,(H,33,34)/b31-22+/t19?,20?,21?,23-,27+,28-,29-,30+/m1/s1.

What are the key properties of (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

(4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 485.71 g/mol, XLogP of 6.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6aS,6bR,10E,12aR)-4-hydroxy-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 165437383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).