(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

C19H30INO — CID 87087242

IUPAC(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
SMILESCO/N=C/[C@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(I)CC3CCC21
InChIInChI=1S/C19H30INO/c1-17(13-21-22-4)9-5-10-19(3)15-8-11-18(2,20)12-14(15)6-7-16(17)19/h8,13-14,16H,5-7,9-12H2,1-4H3/b21-13+/t14?,16?,17-,18-,19-/m0/s1
InChIKeyJHLQKWXNLYXLAC-QKVDVZMRSA-N
MW415.36 g/mol
LogP5.76
Rot. Bonds2

About (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

(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 (PubChem CID 87087242) has the molecular formula C19H30INO and a molecular weight of 415.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87087242
Molecular FormulaC19H30INO
Molecular Weight415.36 g/mol
Exact Mass415.14
IUPAC Name(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
SMILESCO/N=C/[C@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(I)CC3CCC21
InChIInChI=1S/C19H30INO/c1-17(13-21-22-4)9-5-10-19(3)15-8-11-18(2,20)12-14(15)6-7-16(17)19/h8,13-14,16H,5-7,9-12H2,1-4H3/b21-13+/t14?,16?,17-,18-,19-/m0/s1
InChIKeyJHLQKWXNLYXLAC-QKVDVZMRSA-N
XLogP5.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.76
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C/[C@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(I)CC3CCC21.
What is the InChIKey of (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?
The InChIKey is JHLQKWXNLYXLAC-QKVDVZMRSA-N. The full InChI is InChI=1S/C19H30INO/c1-17(13-21-22-4)9-5-10-19(3)15-8-11-18(2,20)12-14(15)6-7-16(17)19/h8,13-14,16H,5-7,9-12H2,1-4H3/b21-13+/t14?,16?,17-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.36 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87087242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).