1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone

C23H34O3 — CID 124898831

IUPAC1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C23H34O3/c1-15(24)18-6-7-19-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)20(17)8-9-22(18,19)3/h4,17-20H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22-/m1/s1
InChIKeyLKOAALDQELDYMU-NPQLIOMISA-N
MW358.52 g/mol
LogP4.90
Rot. Bonds1

About 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone

1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone (PubChem CID 124898831) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
PubChem CID124898831
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C23H34O3/c1-15(24)18-6-7-19-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)20(17)8-9-22(18,19)3/h4,17-20H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22-/m1/s1
InChIKeyLKOAALDQELDYMU-NPQLIOMISA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone with MolForge

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Related Compounds

2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]prop-2-en-1-ol
CID 165343755
[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
CID 11868814
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 67436653
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71108123
1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57310152
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
The IUPAC name of 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone (CID 124898831) is 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone is CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5.
What is the InChIKey of 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
The InChIKey is LKOAALDQELDYMU-NPQLIOMISA-N. The full InChI is InChI=1S/C23H34O3/c1-15(24)18-6-7-19-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)20(17)8-9-22(18,19)3/h4,17-20H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22-/m1/s1.
What are the key properties of 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone has a molecular weight of 358.52 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone is sourced from PubChem (CID 124898831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).