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

C20H27BrO3 — CID 54501104

IUPAC(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1C[C@H](Br)C2=O
InChIInChI=1S/C20H27BrO3/c1-19-6-4-14-13-5-7-20(23-8-9-24-20)11-12(13)2-3-15(14)16(19)10-17(21)18(19)22/h2,13-17H,3-11H2,1H3/t13-,14+,15+,16-,17-,19-/m0/s1
InChIKeyYCMDPYAPVHFCJH-NGXVOCDNSA-N
MW395.34 g/mol
LogP4.24
Rot. Bonds

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

(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 54501104) has the molecular formula C20H27BrO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID54501104
Molecular FormulaC20H27BrO3
Molecular Weight395.34 g/mol
Exact Mass394.11
IUPAC Name(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1C[C@H](Br)C2=O
InChIInChI=1S/C20H27BrO3/c1-19-6-4-14-13-5-7-20(23-8-9-24-20)11-12(13)2-3-15(14)16(19)10-17(21)18(19)22/h2,13-17H,3-11H2,1H3/t13-,14+,15+,16-,17-,19-/m0/s1
InChIKeyYCMDPYAPVHFCJH-NGXVOCDNSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
CID 158947290
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67788322
(8R,9R,10R,13S,14S)-16-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68524629
(8R,9S,13S,14S,16R)-16-bromo-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154301910
[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane
CID 22853983
(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid
CID 70210137
(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 10972123
(1R,3S,13S)-1,3,13,16-tetramethyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 58756548
(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
(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
[4-[(8R,9S,10R,13S,14S)-13-methyl-17-oxospiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90884870

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 54501104) is (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1C[C@H](Br)C2=O.
What is the InChIKey of (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is YCMDPYAPVHFCJH-NGXVOCDNSA-N. The full InChI is InChI=1S/C20H27BrO3/c1-19-6-4-14-13-5-7-20(23-8-9-24-20)11-12(13)2-3-15(14)16(19)10-17(21)18(19)22/h2,13-17H,3-11H2,1H3/t13-,14+,15+,16-,17-,19-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 395.34 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 54501104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).