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

C26H43N — CID 70429669

IUPAC(2S,7S)-7-ethyl-2-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
SMILESCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CC)C1
InChIInChI=1S/C26H43N/c1-3-5-6-15-26(18-27)16-14-22-20(17-26)10-11-25-23-9-7-8-19(4-2)21(23)12-13-24(22)25/h19-25H,3-17H2,1-2H3/t19-,20?,21?,22?,23?,24?,25?,26-/m0/s1
InChIKeyZYUZUQLGTDPDLV-CNBDEGRTSA-N
MW369.64 g/mol
LogP7.76
Rot. Bonds5

About (2S,7S)-7-ethyl-2-pentyl-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-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile (PubChem CID 70429669) has the molecular formula C26H43N and a molecular weight of 369.64 g/mol. Its IUPAC name is (2S,7S)-7-ethyl-2-pentyl-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-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
PubChem CID70429669
Molecular FormulaC26H43N
Molecular Weight369.64 g/mol
Exact Mass369.34
IUPAC Name(2S,7S)-7-ethyl-2-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
SMILESCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CC)C1
InChIInChI=1S/C26H43N/c1-3-5-6-15-26(18-27)16-14-22-20(17-26)10-11-25-23-9-7-8-19(4-2)21(23)12-13-24(22)25/h19-25H,3-17H2,1-2H3/t19-,20?,21?,22?,23?,24?,25?,26-/m0/s1
InChIKeyZYUZUQLGTDPDLV-CNBDEGRTSA-N
XLogP7.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 57.76
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-pentyl-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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Related Compounds

(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
(2S,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70429117
(2S,7S)-2-hexyl-7-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70429083
(2S,7S)-2-heptyl-7-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70430020
(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70430028
(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56625350
(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56608789
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-ethyl-2-pentyl-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-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile (CID 70429669) is (2S,7S)-7-ethyl-2-pentyl-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-pentyl-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-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile is CCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CC)C1.
What is the InChIKey of (2S,7S)-7-ethyl-2-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile?
The InChIKey is ZYUZUQLGTDPDLV-CNBDEGRTSA-N. The full InChI is InChI=1S/C26H43N/c1-3-5-6-15-26(18-27)16-14-22-20(17-26)10-11-25-23-9-7-8-19(4-2)21(23)12-13-24(22)25/h19-25H,3-17H2,1-2H3/t19-,20?,21?,22?,23?,24?,25?,26-/m0/s1.
What are the key properties of (2S,7S)-7-ethyl-2-pentyl-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-pentyl-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 369.64 g/mol, XLogP of 7.76, 5 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-pentyl-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 70429669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).