(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile

C25H37N — CID 14136567

IUPAC(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@H]3C(=C(C#N)[C@@]45CC[C@@H](C)[C@@H]4CC[C@@]35C)C[C@@H]12
InChIInChI=1S/C25H37N/c1-15(2)17-7-9-23(4)13-21-18(12-20(17)23)22(14-26)25-11-6-16(3)19(25)8-10-24(21,25)5/h15-17,19-21H,6-13H2,1-5H3/t16-,17+,19+,20+,21-,23-,24+,25-/m1/s1
InChIKeyJFAJPWOLFMZDCP-CRKPEOAQSA-N
MW351.58 g/mol
LogP6.75
Rot. Bonds1

About (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile

(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile (PubChem CID 14136567) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
PubChem CID14136567
Molecular FormulaC25H37N
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Name(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@H]3C(=C(C#N)[C@@]45CC[C@@H](C)[C@@H]4CC[C@@]35C)C[C@@H]12
InChIInChI=1S/C25H37N/c1-15(2)17-7-9-23(4)13-21-18(12-20(17)23)22(14-26)25-11-6-16(3)19(25)8-10-24(21,25)5/h15-17,19-21H,6-13H2,1-5H3/t16-,17+,19+,20+,21-,23-,24+,25-/m1/s1
InChIKeyJFAJPWOLFMZDCP-CRKPEOAQSA-N
XLogP6.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile with MolForge

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Related Compounds

(1R,2S,5S,6R,9R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
CID 95565370
(1R,2S,5S,6R,9R,11R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 95565368
(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 117069869
(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one
CID 117069562
(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
CID 155802526
(2S,3R,6R)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-2-ol
CID 131156042
1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-en-9-ol
CID 163114143
(1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate
CID 74052240
(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-ol
CID 162810997
(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 10089160
(2R,3S,6R,7R,10R,13S,16S,17R)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene
CID 163358943
1-chloro-1,3-dimethyl-4-propan-2-ylcyclohexane
CID 140846235

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile?
The IUPAC name of (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile (CID 14136567) is (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile.
What is the SMILES notation for (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile?
The canonical SMILES for (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile is CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3C(=C(C#N)[C@@]45CC[C@@H](C)[C@@H]4CC[C@@]35C)C[C@@H]12.
What is the InChIKey of (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile?
The InChIKey is JFAJPWOLFMZDCP-CRKPEOAQSA-N. The full InChI is InChI=1S/C25H37N/c1-15(2)17-7-9-23(4)13-21-18(12-20(17)23)22(14-26)25-11-6-16(3)19(25)8-10-24(21,25)5/h15-17,19-21H,6-13H2,1-5H3/t16-,17+,19+,20+,21-,23-,24+,25-/m1/s1.
What are the key properties of (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile?
(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile has a molecular weight of 351.58 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile is sourced from PubChem (CID 14136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).