(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

C20H31NO — CID 58330129

IUPAC(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
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)/C=N/O
InChIInChI=1S/C20H31NO/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21-22)12-7-13-20(16,17)4/h5,8,14-15,17,22H,1,6-7,9-13H2,2-4H3/b21-14+/t15-,17-,18+,19+,20+/m1/s1
InChIKeyCNOHKAVJRULXQD-UXTVDLRUSA-N
MW301.47 g/mol
LogP5.58
Rot. Bonds2

About (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

(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 (PubChem CID 58330129) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58330129
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(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
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)/C=N/O
InChIInChI=1S/C20H31NO/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21-22)12-7-13-20(16,17)4/h5,8,14-15,17,22H,1,6-7,9-13H2,2-4H3/b21-14+/t15-,17-,18+,19+,20+/m1/s1
InChIKeyCNOHKAVJRULXQD-UXTVDLRUSA-N
XLogP5.58
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.58
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)CCC=C2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)/C=N/O.
What is the InChIKey of (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?
The InChIKey is CNOHKAVJRULXQD-UXTVDLRUSA-N. The full InChI is InChI=1S/C20H31NO/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21-22)12-7-13-20(16,17)4/h5,8,14-15,17,22H,1,6-7,9-13H2,2-4H3/b21-14+/t15-,17-,18+,19+,20+/m1/s1.
What are the key properties of (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?
(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 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,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 58330129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).