(17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C28H37NO2 — CID 11633130

About (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11633130) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 11633130
• Molecular Formula: C28H37NO2
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.28
• IUPAC Name: (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\O
• InChI: InChI=1S/C28H37NO2/c1-27-7-6-20-21(23(27)4-5-26(27)29-31)3-2-19-11-25(30)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28/h11-12,16-18,20-21,23,30-31H,2-10,13-15H2,1H3/b29-26+
• InChIKey: KIEDXBQQBVYEQN-PBBVDAKRSA-N
• XLogP: 6.55
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 11633130) is (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CC12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\O.

What is the InChIKey of (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is KIEDXBQQBVYEQN-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H37NO2/c1-27-7-6-20-21(23(27)4-5-26(27)29-31)3-2-19-11-25(30)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28/h11-12,16-18,20-21,23,30-31H,2-10,13-15H2,1H3/b29-26+.

What are the key properties of (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 419.61 g/mol, XLogP of 6.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11633130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).