(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine

C20H31NO — CID 58330132

About (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine

(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine (PubChem CID 58330132) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
• PubChem CID: 58330132
• Molecular Formula: C20H31NO
• Molecular Weight: 301.47 g/mol
• Exact Mass: 301.24
• IUPAC Name: (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
• SMILES: C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1
• InChI: InChI=1S/C20H31NO/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21-22)10-6-11-20(16,17)4/h5,9,14-15,17,22H,1,6-8,10-13H2,2-4H3/b21-14+/t15-,17+,18-,19-,20-/m0/s1
• InChIKey: KIZDPKJIQDLCNQ-XOLKKECVSA-N
• XLogP: 5.58
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine?

The IUPAC name of (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine (CID 58330132) is (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1.

What is the InChIKey of (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine?

The InChIKey is KIZDPKJIQDLCNQ-XOLKKECVSA-N. The full InChI is InChI=1S/C20H31NO/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21-22)10-6-11-20(16,17)4/h5,9,14-15,17,22H,1,6-8,10-13H2,2-4H3/b21-14+/t15-,17+,18-,19-,20-/m0/s1.

What are the key properties of (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine?

(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine has a molecular weight of 301.47 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 58330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).