1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone

C29H38O3 — CID 145095719

IUPAC1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCC(=O)C1CCC2C3CCC4CC5(CCC4=C3C(c3ccc(C)cc3)CC12C)OCCO5
InChIInChI=1S/C29H38O3/c1-18-4-6-20(7-5-18)24-17-28(3)25(19(2)30)10-11-26(28)23-9-8-21-16-29(31-14-15-32-29)13-12-22(21)27(23)24/h4-7,21,23-26H,8-17H2,1-3H3
InChIKeyIDIUAMADYMGIPK-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.35
Rot. Bonds2

About 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone

1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (PubChem CID 145095719) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.

Molecular Properties

Compound Name1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
PubChem CID145095719
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCC(=O)C1CCC2C3CCC4CC5(CCC4=C3C(c3ccc(C)cc3)CC12C)OCCO5
InChIInChI=1S/C29H38O3/c1-18-4-6-20(7-5-18)24-17-28(3)25(19(2)30)10-11-26(28)23-9-8-21-16-29(31-14-15-32-29)13-12-22(21)27(23)24/h4-7,21,23-26H,8-17H2,1-3H3
InChIKeyIDIUAMADYMGIPK-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The IUPAC name of 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (CID 145095719) is 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.
What is the SMILES notation for 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The canonical SMILES for 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is CC(=O)C1CCC2C3CCC4CC5(CCC4=C3C(c3ccc(C)cc3)CC12C)OCCO5.
What is the InChIKey of 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The InChIKey is IDIUAMADYMGIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O3/c1-18-4-6-20(7-5-18)24-17-28(3)25(19(2)30)10-11-26(28)23-9-8-21-16-29(31-14-15-32-29)13-12-22(21)27(23)24/h4-7,21,23-26H,8-17H2,1-3H3.
What are the key properties of 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone has a molecular weight of 434.62 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is sourced from PubChem (CID 145095719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).