(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide

C31H47NO — CID 44559244

IUPAC(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCC45CC6CC(CC(C6)C4)C5)CCC[C@@]23C)C1
InChIInChI=1S/C31H47NO/c1-5-28(2)12-9-25-24(19-28)7-8-26-29(25,3)10-6-11-30(26,4)27(33)32-20-31-16-21-13-22(17-31)15-23(14-21)18-31/h5,9,21-24,26H,1,6-8,10-20H2,2-4H3,(H,32,33)/t21?,22?,23?,24-,26-,28-,29-,30+,31?/m0/s1
InChIKeyPQFNGPLIFDHHQQ-PMFBIFCRSA-N
MW449.72 g/mol
LogP7.45
Rot. Bonds4

About (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide

(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide (PubChem CID 44559244) has the molecular formula C31H47NO and a molecular weight of 449.72 g/mol. Its IUPAC name is (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
PubChem CID44559244
Molecular FormulaC31H47NO
Molecular Weight449.72 g/mol
Exact Mass449.37
IUPAC Name(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCC45CC6CC(CC(C6)C4)C5)CCC[C@@]23C)C1
InChIInChI=1S/C31H47NO/c1-5-28(2)12-9-25-24(19-28)7-8-26-29(25,3)10-6-11-30(26,4)27(33)32-20-31-16-21-13-22(17-31)15-23(14-21)18-31/h5,9,21-24,26H,1,6-8,10-20H2,2-4H3,(H,32,33)/t21?,22?,23?,24-,26-,28-,29-,30+,31?/m0/s1
InChIKeyPQFNGPLIFDHHQQ-PMFBIFCRSA-N
XLogP7.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide (CID 44559244) is (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCC45CC6CC(CC(C6)C4)C5)CCC[C@@]23C)C1.
What is the InChIKey of (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The InChIKey is PQFNGPLIFDHHQQ-PMFBIFCRSA-N. The full InChI is InChI=1S/C31H47NO/c1-5-28(2)12-9-25-24(19-28)7-8-26-29(25,3)10-6-11-30(26,4)27(33)32-20-31-16-21-13-22(17-31)15-23(14-21)18-31/h5,9,21-24,26H,1,6-8,10-20H2,2-4H3,(H,32,33)/t21?,22?,23?,24-,26-,28-,29-,30+,31?/m0/s1.
What are the key properties of (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide has a molecular weight of 449.72 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide is sourced from PubChem (CID 44559244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).