(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

C18H28INO — CID 87087210

IUPAC(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
SMILESC[C@]1(I)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1
InChIInChI=1S/C18H28INO/c1-16(12-20-21)8-4-9-18(3)14-7-10-17(2,19)11-13(14)5-6-15(16)18/h7,12-13,15,21H,4-6,8-11H2,1-3H3/b20-12+/t13?,15?,16-,17-,18-/m0/s1
InChIKeyXOBLZHOYMPOEMR-VZLNGBJXSA-N
MW401.33 g/mol
LogP5.58
Rot. Bonds1

About (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

(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 (PubChem CID 87087210) has the molecular formula C18H28INO and a molecular weight of 401.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87087210
Molecular FormulaC18H28INO
Molecular Weight401.33 g/mol
Exact Mass401.12
IUPAC Name(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
SMILESC[C@]1(I)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1
InChIInChI=1S/C18H28INO/c1-16(12-20-21)8-4-9-18(3)14-7-10-17(2,19)11-13(14)5-6-15(16)18/h7,12-13,15,21H,4-6,8-11H2,1-3H3/b20-12+/t13?,15?,16-,17-,18-/m0/s1
InChIKeyXOBLZHOYMPOEMR-VZLNGBJXSA-N
XLogP5.58
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(I)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)/C=N/O)C1.
What is the InChIKey of (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?
The InChIKey is XOBLZHOYMPOEMR-VZLNGBJXSA-N. The full InChI is InChI=1S/C18H28INO/c1-16(12-20-21)8-4-9-18(3)14-7-10-17(2,19)11-13(14)5-6-15(16)18/h7,12-13,15,21H,4-6,8-11H2,1-3H3/b20-12+/t13?,15?,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.33 g/mol, XLogP of 5.58, 1 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)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87087210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).