(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

C21H33NO — CID 87085823

IUPAC(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
SMILESC=C[C@]1(C)CC=C2C(CCC3[C@@](C)(/C=N/OC)CCC[C@]23C)C1
InChIInChI=1S/C21H33NO/c1-6-19(2)13-10-17-16(14-19)8-9-18-20(3,15-22-23-5)11-7-12-21(17,18)4/h6,10,15-16,18H,1,7-9,11-14H2,2-5H3/b22-15+/t16?,18?,19-,20-,21-/m1/s1
InChIKeyXVWDBAVVTWZDOX-KDHLCRFQSA-N
MW315.50 g/mol
LogP5.75
Rot. Bonds3

About (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

(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 (PubChem CID 87085823) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87085823
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(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
SMILESC=C[C@]1(C)CC=C2C(CCC3[C@@](C)(/C=N/OC)CCC[C@]23C)C1
InChIInChI=1S/C21H33NO/c1-6-19(2)13-10-17-16(14-19)8-9-18-20(3,15-22-23-5)11-7-12-21(17,18)4/h6,10,15-16,18H,1,7-9,11-14H2,2-5H3/b22-15+/t16?,18?,19-,20-,21-/m1/s1
InChIKeyXVWDBAVVTWZDOX-KDHLCRFQSA-N
XLogP5.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@]1(C)CC=C2C(CCC3[C@@](C)(/C=N/OC)CCC[C@]23C)C1.
What is the InChIKey of (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?
The InChIKey is XVWDBAVVTWZDOX-KDHLCRFQSA-N. The full InChI is InChI=1S/C21H33NO/c1-6-19(2)13-10-17-16(14-19)8-9-18-20(3,15-22-23-5)11-7-12-21(17,18)4/h6,10,15-16,18H,1,7-9,11-14H2,2-5H3/b22-15+/t16?,18?,19-,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.50 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87085823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).