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

C20H33NO — CID 88916020

IUPAC(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
SMILESCC[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1
InChIInChI=1S/C20H33NO/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/h9,14-15,17,22H,5-8,10-13H2,1-4H3/b21-14+/t15-,17+,18-,19-,20-/m0/s1
InChIKeyHIGTWEYFZPITKS-XOLKKECVSA-N
MW303.49 g/mol
LogP5.81
Rot. Bonds2

About (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine (PubChem CID 88916020) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
PubChem CID88916020
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
SMILESCC[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1
InChIInChI=1S/C20H33NO/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/h9,14-15,17,22H,5-8,10-13H2,1-4H3/b21-14+/t15-,17+,18-,19-,20-/m0/s1
InChIKeyHIGTWEYFZPITKS-XOLKKECVSA-N
XLogP5.81
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine
CID 46933820
Oximinoestra-triene
CID 129779792
(NE)-N-[[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 57485031
(E)-1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-methoxymethanimine
CID 58330090
(NE)-N-[[(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 58330129
(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
(E)-1-[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-methoxymethanimine
CID 87085823
(NE)-N-[[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 87087210
(NE)-N-[[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 87087224
(E)-1-[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-methoxymethanimine
CID 87087242
(NE)-N-[[(1R,4aR,7S)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 87925146
(NE)-N-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 88916026

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine (CID 88916020) is (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-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-ethyl-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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is CC[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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine?
The InChIKey is HIGTWEYFZPITKS-XOLKKECVSA-N. The full InChI is InChI=1S/C20H33NO/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/h9,14-15,17,22H,5-8,10-13H2,1-4H3/b21-14+/t15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine has a molecular weight of 303.49 g/mol, XLogP of 5.81, 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-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 88916020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).