(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

C18H28INO — CID 87087224

IUPAC(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
SMILESC[C@]1(I)CCC=C2C1CCC1[C@@]2(C)CCC[C@@]1(C)/C=N/O
InChIInChI=1S/C18H28INO/c1-16(12-20-21)9-5-10-17(2)13-6-4-11-18(3,19)14(13)7-8-15(16)17/h6,12,14-15,21H,4-5,7-11H2,1-3H3/b20-12+/t14?,15?,16-,17-,18-/m0/s1
InChIKeyIXZJKZIZIOKQQN-DXJXPLBESA-N
MW401.33 g/mol
LogP5.58
Rot. Bonds1

About (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

(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 (PubChem CID 87087224) has the molecular formula C18H28INO and a molecular weight of 401.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87087224
Molecular FormulaC18H28INO
Molecular Weight401.33 g/mol
Exact Mass401.12
IUPAC Name(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
SMILESC[C@]1(I)CCC=C2C1CCC1[C@@]2(C)CCC[C@@]1(C)/C=N/O
InChIInChI=1S/C18H28INO/c1-16(12-20-21)9-5-10-17(2)13-6-4-11-18(3,19)14(13)7-8-15(16)17/h6,12,14-15,21H,4-5,7-11H2,1-3H3/b20-12+/t14?,15?,16-,17-,18-/m0/s1
InChIKeyIXZJKZIZIOKQQN-DXJXPLBESA-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,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(I)CCC=C2C1CCC1[C@@]2(C)CCC[C@@]1(C)/C=N/O.
What is the InChIKey of (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?
The InChIKey is IXZJKZIZIOKQQN-DXJXPLBESA-N. The full InChI is InChI=1S/C18H28INO/c1-16(12-20-21)9-5-10-17(2)13-6-4-11-18(3,19)14(13)7-8-15(16)17/h6,12,14-15,21H,4-5,7-11H2,1-3H3/b20-12+/t14?,15?,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 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,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87087224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).