(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one

C21H31BrO3 — CID 125031025

IUPAC(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
SMILESC[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@]1(Br)C(=O)C2)OCCO4
InChIInChI=1S/C21H31BrO3/c1-18-7-3-4-15(18)16-6-5-14-12-20(24-10-11-25-20)9-8-19(14,2)21(16,22)17(23)13-18/h14-16H,3-13H2,1-2H3/t14-,15+,16+,18+,19-,21-/m0/s1
InChIKeyLDUIALZUIXGSBK-XWKJIACPSA-N
MW411.38 g/mol
LogP4.86
Rot. Bonds

About (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one

(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one (PubChem CID 125031025) has the molecular formula C21H31BrO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one.

Molecular Properties

Compound Name(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
PubChem CID125031025
Molecular FormulaC21H31BrO3
Molecular Weight411.38 g/mol
Exact Mass410.15
IUPAC Name(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
SMILESC[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@]1(Br)C(=O)C2)OCCO4
InChIInChI=1S/C21H31BrO3/c1-18-7-3-4-15(18)16-6-5-14-12-20(24-10-11-25-20)9-8-19(14,2)21(16,22)17(23)13-18/h14-16H,3-13H2,1-2H3/t14-,15+,16+,18+,19-,21-/m0/s1
InChIKeyLDUIALZUIXGSBK-XWKJIACPSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one with MolForge

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Related Compounds

(5S,8S,9R,10S,13S,14R,17R)-9-bromo-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125031042
(5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 124910665
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(5'S,8'R,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874451
(5'S,8'S,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874449
(5'R,8'S,9'S,10'S,13'S,14'R,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 124898977
[(3R,5S,8R,9R,10R,13R,14S,17R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030053
[(5S,9R)-17-acetyloxy-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45043646
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
(1'S,2'R,5'R,6'S,9'R,14'S,15'S,16'R)-14'-methyl-2'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,11'-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecane]-18'-one
CID 124899139

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
The IUPAC name of (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one (CID 125031025) is (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one.
What is the SMILES notation for (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
The canonical SMILES for (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one is C[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@]1(Br)C(=O)C2)OCCO4.
What is the InChIKey of (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
The InChIKey is LDUIALZUIXGSBK-XWKJIACPSA-N. The full InChI is InChI=1S/C21H31BrO3/c1-18-7-3-4-15(18)16-6-5-14-12-20(24-10-11-25-20)9-8-19(14,2)21(16,22)17(23)13-18/h14-16H,3-13H2,1-2H3/t14-,15+,16+,18+,19-,21-/m0/s1.
What are the key properties of (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one has a molecular weight of 411.38 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one is sourced from PubChem (CID 125031025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).