(9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide

C28H43NO2 — CID 134437945

About (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide

(9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 134437945) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide
• PubChem CID: 134437945
• Molecular Formula: C28H43NO2
• Molecular Weight: 425.66 g/mol
• Exact Mass: 425.33
• IUPAC Name: (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide
• SMILES: C[C@H]1C=CCC2(C)C1CCC1(C)C3CCC4(C(=O)NO)CCC(C)(C)CC4C3=CCC12
• InChI: InChI=1S/C28H43NO2/c1-18-7-6-12-26(4)20(18)10-13-27(5)21-11-14-28(24(30)29-31)16-15-25(2,3)17-22(28)19(21)8-9-23(26)27/h6-8,18,20-23,31H,9-17H2,1-5H3,(H,29,30)/t18-,20?,21?,22?,23?,26?,27?,28?/m0/s1
• InChIKey: YXMQCTAMXRDJLS-JINGHNMNSA-N
• XLogP: 6.68
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide?

The IUPAC name of (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 134437945) is (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide.

What is the SMILES notation for (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide?

The canonical SMILES for (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide is C[C@H]1C=CCC2(C)C1CCC1(C)C3CCC4(C(=O)NO)CCC(C)(C)CC4C3=CCC12.

What is the InChIKey of (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide?

The InChIKey is YXMQCTAMXRDJLS-JINGHNMNSA-N. The full InChI is InChI=1S/C28H43NO2/c1-18-7-6-12-26(4)20(18)10-13-27(5)21-11-14-28(24(30)29-31)16-15-25(2,3)17-22(28)19(21)8-9-23(26)27/h6-8,18,20-23,31H,9-17H2,1-5H3,(H,29,30)/t18-,20?,21?,22?,23?,26?,27?,28?/m0/s1.

What are the key properties of (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide?

(9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 425.66 g/mol, XLogP of 6.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-hydroxy-2,2,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6a,7,8,8a,9,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 134437945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).