(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane

C22H36 — CID 173088711

IUPAC(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
SMILESC[C@]12CCCCC1CC[C@H]1[C@@H]3CC[C@@H]4CCCCC43CC[C@@H]12
InChIInChI=1S/C22H36/c1-21-13-4-2-6-16(21)8-10-18-19(21)12-15-22-14-5-3-7-17(22)9-11-20(18)22/h16-20H,2-15H2,1H3/t16?,17-,18+,19-,20-,21-,22?/m0/s1
InChIKeyWOPWKIMGGALNNB-UTFPOAJVSA-N
MW300.53 g/mol
LogP6.59
Rot. Bonds

About (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane

(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane (PubChem CID 173088711) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane.

Molecular Properties

Compound Name(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
PubChem CID173088711
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
SMILESC[C@]12CCCCC1CC[C@H]1[C@@H]3CC[C@@H]4CCCCC43CC[C@@H]12
InChIInChI=1S/C22H36/c1-21-13-4-2-6-16(21)8-10-18-19(21)12-15-22-14-5-3-7-17(22)9-11-20(18)22/h16-20H,2-15H2,1H3/t16?,17-,18+,19-,20-,21-,22?/m0/s1
InChIKeyWOPWKIMGGALNNB-UTFPOAJVSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane with MolForge

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Related Compounds

(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-6-one
CID 142981632
(5R,6R,13S,18R)-13-methyl-6-propylpentacyclo[10.8.0.02,9.05,9.013,18]icosane
CID 123728244
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
CID 551701
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213858
1-(13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 171642602
(8R,9S,10S,13S,14S)-13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 70066274
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane?
The IUPAC name of (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane (CID 173088711) is (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane.
What is the SMILES notation for (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane?
The canonical SMILES for (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane is C[C@]12CCCCC1CC[C@H]1[C@@H]3CC[C@@H]4CCCCC43CC[C@@H]12.
What is the InChIKey of (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane?
The InChIKey is WOPWKIMGGALNNB-UTFPOAJVSA-N. The full InChI is InChI=1S/C22H36/c1-21-13-4-2-6-16(21)8-10-18-19(21)12-15-22-14-5-3-7-17(22)9-11-20(18)22/h16-20H,2-15H2,1H3/t16?,17-,18+,19-,20-,21-,22?/m0/s1.
What are the key properties of (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane?
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane has a molecular weight of 300.53 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane is sourced from PubChem (CID 173088711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).