[(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

C23H34O4 — CID 11868814

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5
InChIInChI=1S/C23H34O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h4,17-20H,5-14H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyJVXLQGKEDVFQKL-GUCLMQHLSA-N
MW374.52 g/mol
LogP4.62
Rot. Bonds1

About [(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

[(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 (PubChem CID 11868814) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11868814
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5
InChIInChI=1S/C23H34O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h4,17-20H,5-14H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyJVXLQGKEDVFQKL-GUCLMQHLSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,8R,9S,10R,13S,14S,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] acetate
CID 22790941
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
[(8'R,9'S,10'R,13'S,14'S,17'R)-4',4',10',13'-tetramethylspiro[1,3-dioxolane-2,3'-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 99576637
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
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
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
[(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 14801344
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5.
What is the InChIKey of [(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?
The InChIKey is JVXLQGKEDVFQKL-GUCLMQHLSA-N. The full InChI is InChI=1S/C23H34O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h4,17-20H,5-14H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.52 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11868814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).