(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one

C28H47NO — CID 170415275

IUPAC(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one
SMILESCN1CCC(CCC2CCC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)CC1
InChIInChI=1S/C28H47NO/c1-27-15-4-5-21(7-6-20-13-17-29(3)18-14-20)19-22(27)8-9-23-24-10-11-26(30)28(24,2)16-12-25(23)27/h20-25H,4-19H2,1-3H3/t21?,22?,23?,24?,25?,27-,28-/m0/s1
InChIKeyWGXFKDOIVGAXGA-LATSPRILSA-N
MW413.69 g/mol
LogP6.73
Rot. Bonds3

About (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one

(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one (PubChem CID 170415275) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one.

Molecular Properties

Compound Name(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one
PubChem CID170415275
Molecular FormulaC28H47NO
Molecular Weight413.69 g/mol
Exact Mass413.37
IUPAC Name(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one
SMILESCN1CCC(CCC2CCC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)CC1
InChIInChI=1S/C28H47NO/c1-27-15-4-5-21(7-6-20-13-17-29(3)18-14-20)19-22(27)8-9-23-24-10-11-26(30)28(24,2)16-12-25(23)27/h20-25H,4-19H2,1-3H3/t21?,22?,23?,24?,25?,27-,28-/m0/s1
InChIKeyWGXFKDOIVGAXGA-LATSPRILSA-N
XLogP6.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3S,5S,10S,13S)-3-chloro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 6708555
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
(8R,9S,10S,13S,14S)-3-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69103388
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050

Frequently Asked Questions

What is the IUPAC name of (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one?
The IUPAC name of (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one (CID 170415275) is (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one.
What is the SMILES notation for (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one?
The canonical SMILES for (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one is CN1CCC(CCC2CCC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)CC1.
What is the InChIKey of (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one?
The InChIKey is WGXFKDOIVGAXGA-LATSPRILSA-N. The full InChI is InChI=1S/C28H47NO/c1-27-15-4-5-21(7-6-20-13-17-29(3)18-14-20)19-22(27)8-9-23-24-10-11-26(30)28(24,2)16-12-25(23)27/h20-25H,4-19H2,1-3H3/t21?,22?,23?,24?,25?,27-,28-/m0/s1.
What are the key properties of (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one?
(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one has a molecular weight of 413.69 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one is sourced from PubChem (CID 170415275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).