(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H30O4 — CID 139457738

IUPAC(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO
InChIInChI=1S/C22H30O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,2)20(15)17(25)10-22(16,3)19(12)18(26)11-23/h6-7,9,12,15-17,19-20,23,25H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21?,22?/m1/s1
InChIKeyDKATUDLICUZKEG-AKTYMBNZSA-N
MW358.48 g/mol
LogP2.69
Rot. Bonds2

About (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139457738) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID139457738
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO
InChIInChI=1S/C22H30O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,2)20(15)17(25)10-22(16,3)19(12)18(26)11-23/h6-7,9,12,15-17,19-20,23,25H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21?,22?/m1/s1
InChIKeyDKATUDLICUZKEG-AKTYMBNZSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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

[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
(8S,9S,10R,11R,13S,14S,16S,17S)-17-(2-chloro-2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154341600
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate
CID 139378505
[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-nitrooxypropanoate
CID 143419402
17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143936589
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,5-dimethylhexanedioate
CID 153355361
1-O-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxymethyl] butanedioate
CID 144698505
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid
CID 143936683
(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67794224

Frequently Asked Questions

What is the IUPAC name of (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 139457738) is (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO.
What is the InChIKey of (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DKATUDLICUZKEG-AKTYMBNZSA-N. The full InChI is InChI=1S/C22H30O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,2)20(15)17(25)10-22(16,3)19(12)18(26)11-23/h6-7,9,12,15-17,19-20,23,25H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21?,22?/m1/s1.
What are the key properties of (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139457738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).