7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol

C21H28O4 — CID 18756062

IUPAC7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol
SMILESCC1Cc2cc(O)ccc2C2C(O)CC3(C)C(CCC34OCCO4)C12
InChIInChI=1S/C21H28O4/c1-12-9-13-10-14(22)3-4-15(13)19-17(23)11-20(2)16(18(12)19)5-6-21(20)24-7-8-25-21/h3-4,10,12,16-19,22-23H,5-9,11H2,1-2H3
InChIKeyHPLXSLIDTYRTDM-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.21
Rot. Bonds

About 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol

7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol (PubChem CID 18756062) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol.

Molecular Properties

Compound Name7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol
PubChem CID18756062
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol
SMILESCC1Cc2cc(O)ccc2C2C(O)CC3(C)C(CCC34OCCO4)C12
InChIInChI=1S/C21H28O4/c1-12-9-13-10-14(22)3-4-15(13)19-17(23)11-20(2)16(18(12)19)5-6-21(20)24-7-8-25-21/h3-4,10,12,16-19,22-23H,5-9,11H2,1-2H3
InChIKeyHPLXSLIDTYRTDM-UHFFFAOYSA-N
XLogP3.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol with MolForge

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Related Compounds

(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 91602524
(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 88636404
(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
1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125481273
(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol
CID 175549593
(11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol
CID 59032115
(1S,2S)-1,2-dimethyl-2,3-dihydro-1H-inden-5-ol
CID 129379514
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
(7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 70677238
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372

Frequently Asked Questions

What is the IUPAC name of 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol?
The IUPAC name of 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) is 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol.
What is the SMILES notation for 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol?
The canonical SMILES for 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol is CC1Cc2cc(O)ccc2C2C(O)CC3(C)C(CCC34OCCO4)C12.
What is the InChIKey of 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol?
The InChIKey is HPLXSLIDTYRTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-12-9-13-10-14(22)3-4-15(13)19-17(23)11-20(2)16(18(12)19)5-6-21(20)24-7-8-25-21/h3-4,10,12,16-19,22-23H,5-9,11H2,1-2H3.
What are the key properties of 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol?
7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol has a molecular weight of 344.45 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol is sourced from PubChem (CID 18756062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).