16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C28H47NO2 — CID 163091024

IUPAC16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC1CCC(C(C)C2CC3C4CC(=O)C5CC(O)CCC5(C)C4CCC3(C)C2)N(C)C1
InChIInChI=1S/C28H47NO2/c1-17-6-7-25(29(5)16-17)18(2)19-12-23-21-14-26(31)24-13-20(30)8-11-28(24,4)22(21)9-10-27(23,3)15-19/h17-25,30H,6-16H2,1-5H3
InChIKeyJKMPFHRFWCNRHE-UHFFFAOYSA-N
MW429.69 g/mol
LogP5.55
Rot. Bonds2

About 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 163091024) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID163091024
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC1CCC(C(C)C2CC3C4CC(=O)C5CC(O)CCC5(C)C4CCC3(C)C2)N(C)C1
InChIInChI=1S/C28H47NO2/c1-17-6-7-25(29(5)16-17)18(2)19-12-23-21-14-26(31)24-13-20(30)8-11-28(24,4)22(21)9-10-27(23,3)15-19/h17-25,30H,6-16H2,1-5H3
InChIKeyJKMPFHRFWCNRHE-UHFFFAOYSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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

(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163014082
(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 44583920
(3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163041113
(3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
CID 162984240
(8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,16-dione
CID 118574686
[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 118580426
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(1R,2R,6R,9R,10R,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943680
(1R,2S,6R,9S,10R,11R,14S,15S,18S,20S,23R,24R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943675
6-[1-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,4-dihydro-2H-pyridin-5-one
CID 74038998

Frequently Asked Questions

What is the IUPAC name of 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 163091024) is 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC1CCC(C(C)C2CC3C4CC(=O)C5CC(O)CCC5(C)C4CCC3(C)C2)N(C)C1.
What is the InChIKey of 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is JKMPFHRFWCNRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO2/c1-17-6-7-25(29(5)16-17)18(2)19-12-23-21-14-26(31)24-13-20(30)8-11-28(24,4)22(21)9-10-27(23,3)15-19/h17-25,30H,6-16H2,1-5H3.
What are the key properties of 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 429.69 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).