ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone

C26H40O3 — CID 145095735

IUPACethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
SMILESCC.CC.CC(=O)C1=CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC12C
InChIInChI=1S/C22H28O3.2C2H6/c1-14(23)19-5-6-20-18-4-3-15-13-22(24-11-12-25-22)10-8-16(15)17(18)7-9-21(19,20)2;2*1-2/h5,7,18,20H,3-4,6,8-13H2,1-2H3;2*1-2H3
InChIKeyUQBJZHMABVAJSM-UHFFFAOYSA-N
MW400.60 g/mol
LogP6.54
Rot. Bonds1

About ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone

ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone (PubChem CID 145095735) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
PubChem CID145095735
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Nameethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
SMILESCC.CC.CC(=O)C1=CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC12C
InChIInChI=1S/C22H28O3.2C2H6/c1-14(23)19-5-6-20-18-4-3-15-13-22(24-11-12-25-22)10-8-16(15)17(18)7-9-21(19,20)2;2*1-2/h5,7,18,20H,3-4,6,8-13H2,1-2H3;2*1-2H3
InChIKeyUQBJZHMABVAJSM-UHFFFAOYSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone?
The IUPAC name of ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone (CID 145095735) is ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone.
What is the SMILES notation for ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone?
The canonical SMILES for ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone is CC.CC.CC(=O)C1=CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC12C.
What is the InChIKey of ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone?
The InChIKey is UQBJZHMABVAJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3.2C2H6/c1-14(23)19-5-6-20-18-4-3-15-13-22(24-11-12-25-22)10-8-16(15)17(18)7-9-21(19,20)2;2*1-2/h5,7,18,20H,3-4,6,8-13H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone?
ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone has a molecular weight of 400.60 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone is sourced from PubChem (CID 145095735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).