(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate

C22H32O4 — CID 123815011

IUPAC(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
SMILESCC(=O)OC1CCC2C(=CCC3C2CCC2(C)C3CCC23OCCO3)C1
InChIInChI=1S/C22H32O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h3,16-20H,4-13H2,1-2H3
InChIKeyAUNXZBUCNQRGNY-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.23
Rot. Bonds1

About (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate

(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate (PubChem CID 123815011) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate.

Molecular Properties

Compound Name(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
PubChem CID123815011
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
SMILESCC(=O)OC1CCC2C(=CCC3C2CCC2(C)C3CCC23OCCO3)C1
InChIInChI=1S/C22H32O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h3,16-20H,4-13H2,1-2H3
InChIKeyAUNXZBUCNQRGNY-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate with MolForge

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Related Compounds

(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 118442863
[(3S,8R,9S,13S,14S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10860061
[(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 90741491
[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 143192991
[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162974413
CID 54514194
CID 54514194
CID 22847993
CID 22847993
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973

Frequently Asked Questions

What is the IUPAC name of (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate?
The IUPAC name of (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate (CID 123815011) is (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate.
What is the SMILES notation for (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate?
The canonical SMILES for (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate is CC(=O)OC1CCC2C(=CCC3C2CCC2(C)C3CCC23OCCO3)C1.
What is the InChIKey of (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate?
The InChIKey is AUNXZBUCNQRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h3,16-20H,4-13H2,1-2H3.
What are the key properties of (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate?
(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate has a molecular weight of 360.49 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate is sourced from PubChem (CID 123815011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).