(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one

C22H30O4 — CID 91023473

IUPAC(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC1CC2=CC(=O)C=C[C@]2(C)[C@H]2C(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@H]12
InChIInChI=1S/C22H30O4/c1-13-10-14-11-15(23)4-6-20(14,2)19-17(24)12-21(3)16(18(13)19)5-7-22(21)25-8-9-26-22/h4,6,11,13,16-19,24H,5,7-10,12H2,1-3H3/t13?,16-,17?,18-,19-,20-,21-/m0/s1
InChIKeyWHCPUDHQWWIISA-IRYOHZFESA-N
MW358.48 g/mol
LogP3.25
Rot. Bonds

About (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one

(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 91023473) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID91023473
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC1CC2=CC(=O)C=C[C@]2(C)[C@H]2C(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@H]12
InChIInChI=1S/C22H30O4/c1-13-10-14-11-15(23)4-6-20(14,2)19-17(24)12-21(3)16(18(13)19)5-7-22(21)25-8-9-26-22/h4,6,11,13,16-19,24H,5,7-10,12H2,1-3H3/t13?,16-,17?,18-,19-,20-,21-/m0/s1
InChIKeyWHCPUDHQWWIISA-IRYOHZFESA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-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

(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol
CID 18756062
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
[(8S,9S,10R,13S,14S,17R)-7-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802364
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(4R,8'S,9'S,10'R,11'S,13'S,14'S)-6,11'-dihydroxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 143291190
[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590

Frequently Asked Questions

What is the IUPAC name of (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one (CID 91023473) is (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one is CC1CC2=CC(=O)C=C[C@]2(C)[C@H]2C(O)C[C@@]3(C)[C@@H](CCC34OCCO4)[C@H]12.
What is the InChIKey of (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is WHCPUDHQWWIISA-IRYOHZFESA-N. The full InChI is InChI=1S/C22H30O4/c1-13-10-14-11-15(23)4-6-20(14,2)19-17(24)12-21(3)16(18(13)19)5-7-22(21)25-8-9-26-22/h4,6,11,13,16-19,24H,5,7-10,12H2,1-3H3/t13?,16-,17?,18-,19-,20-,21-/m0/s1.
What are the key properties of (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one?
(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 358.48 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 91023473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).