(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile

C27H45N — CID 70430032

IUPAC(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
SMILESCCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CC)C1
InChIInChI=1S/C27H45N/c1-3-5-6-7-16-27(19-28)17-15-23-21(18-27)11-12-26-24-10-8-9-20(4-2)22(24)13-14-25(23)26/h20-26H,3-18H2,1-2H3/t20-,21?,22?,23?,24?,25?,26?,27-/m0/s1
InChIKeyLLSVAHHXWBJABM-RBSOZFCYSA-N
MW383.66 g/mol
LogP8.15
Rot. Bonds6

About (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile

(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile (PubChem CID 70430032) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile.

Molecular Properties

Compound Name(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
PubChem CID70430032
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC Name(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
SMILESCCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CC)C1
InChIInChI=1S/C27H45N/c1-3-5-6-7-16-27(19-28)17-15-23-21(18-27)11-12-26-24-10-8-9-20(4-2)22(24)13-14-25(23)26/h20-26H,3-18H2,1-2H3/t20-,21?,22?,23?,24?,25?,26?,27-/m0/s1
InChIKeyLLSVAHHXWBJABM-RBSOZFCYSA-N
XLogP8.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile?
The IUPAC name of (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile (CID 70430032) is (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile.
What is the SMILES notation for (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile?
The canonical SMILES for (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile is CCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CC)C1.
What is the InChIKey of (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile?
The InChIKey is LLSVAHHXWBJABM-RBSOZFCYSA-N. The full InChI is InChI=1S/C27H45N/c1-3-5-6-7-16-27(19-28)17-15-23-21(18-27)11-12-26-24-10-8-9-20(4-2)22(24)13-14-25(23)26/h20-26H,3-18H2,1-2H3/t20-,21?,22?,23?,24?,25?,26?,27-/m0/s1.
What are the key properties of (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile?
(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile has a molecular weight of 383.66 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile is sourced from PubChem (CID 70430032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).