(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne

C31H43NO3 — CID 166488298

IUPAC(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
SMILESC#CC.CN(C)c1ccc(C2C[C@]3(C)C(O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C28H39NO3.C3H4/c1-27-17-23(18-4-7-20(8-5-18)29(2)3)26-21-12-13-28(31-14-15-32-28)16-19(21)6-9-22(26)24(27)10-11-25(27)30;1-3-2/h4-5,7-8,19,22-25,30H,6,9-17H2,1-3H3;1H,2H3/t19?,22?,23?,24?,25?,27-;/m0./s1
InChIKeyVNSFSTXORDKXQY-GRHHENOPSA-N
MW477.69 g/mol
LogP5.91
Rot. Bonds2

About (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne

(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne (PubChem CID 166488298) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne.

Molecular Properties

Compound Name(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
PubChem CID166488298
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
SMILESC#CC.CN(C)c1ccc(C2C[C@]3(C)C(O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C28H39NO3.C3H4/c1-27-17-23(18-4-7-20(8-5-18)29(2)3)26-21-12-13-28(31-14-15-32-28)16-19(21)6-9-22(26)24(27)10-11-25(27)30;1-3-2/h4-5,7-8,19,22-25,30H,6,9-17H2,1-3H3;1H,2H3/t19?,22?,23?,24?,25?,27-;/m0./s1
InChIKeyVNSFSTXORDKXQY-GRHHENOPSA-N
XLogP5.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne?
The IUPAC name of (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne (CID 166488298) is (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne.
What is the SMILES notation for (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne?
The canonical SMILES for (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne is C#CC.CN(C)c1ccc(C2C[C@]3(C)C(O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1.
What is the InChIKey of (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne?
The InChIKey is VNSFSTXORDKXQY-GRHHENOPSA-N. The full InChI is InChI=1S/C28H39NO3.C3H4/c1-27-17-23(18-4-7-20(8-5-18)29(2)3)26-21-12-13-28(31-14-15-32-28)16-19(21)6-9-22(26)24(27)10-11-25(27)30;1-3-2/h4-5,7-8,19,22-25,30H,6,9-17H2,1-3H3;1H,2H3/t19?,22?,23?,24?,25?,27-;/m0./s1.
What are the key properties of (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne?
(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne has a molecular weight of 477.69 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne is sourced from PubChem (CID 166488298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).