(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

C31H53N — CID 70430020

IUPAC(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
SMILESCCCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CCCCC)C1
InChIInChI=1S/C31H53N/c1-3-5-7-8-10-20-31(23-32)21-19-27-25(22-31)15-16-30-28-14-11-13-24(12-9-6-4-2)26(28)17-18-29(27)30/h24-30H,3-22H2,1-2H3/t24-,25?,26?,27?,28?,29?,30?,31-/m0/s1
InChIKeyYEADFECCDQWAFN-HUAZAISHSA-N
MW439.77 g/mol
LogP9.71
Rot. Bonds10

About (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

(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 (PubChem CID 70430020) has the molecular formula C31H53N and a molecular weight of 439.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70430020
Molecular FormulaC31H53N
Molecular Weight439.77 g/mol
Exact Mass439.42
IUPAC Name(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
SMILESCCCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CCCCC)C1
InChIInChI=1S/C31H53N/c1-3-5-7-8-10-20-31(23-32)21-19-27-25(22-31)15-16-30-28-14-11-13-24(12-9-6-4-2)26(28)17-18-29(27)30/h24-30H,3-22H2,1-2H3/t24-,25?,26?,27?,28?,29?,30?,31-/m0/s1
InChIKeyYEADFECCDQWAFN-HUAZAISHSA-N
XLogP9.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-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)-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)-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
(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
(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
(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,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC[C@]1(C#N)CCC2C(CCC3C2CCC2C3CCC[C@@H]2CCCCC)C1.
What is the InChIKey of (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?
The InChIKey is YEADFECCDQWAFN-HUAZAISHSA-N. The full InChI is InChI=1S/C31H53N/c1-3-5-7-8-10-20-31(23-32)21-19-27-25(22-31)15-16-30-28-14-11-13-24(12-9-6-4-2)26(28)17-18-29(27)30/h24-30H,3-22H2,1-2H3/t24-,25?,26?,27?,28?,29?,30?,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.77 g/mol, XLogP of 9.71, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70430020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).