(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

C25H37BrO5 — CID 125031042

IUPAC(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
SMILESCC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@@]4(Br)C(=O)C[C@@]32C)OCCO6)OCCO1
InChIInChI=1S/C25H37BrO5/c1-21-15-20(27)25(26)18(17(21)6-7-19(21)23(3)28-10-11-29-23)5-4-16-14-24(30-12-13-31-24)9-8-22(16,25)2/h16-19H,4-15H2,1-3H3/t16-,17+,18-,19+,21-,22-,25-/m0/s1
InChIKeyLGPAHKPSYJDVFT-AZXLKLIUSA-N
MW497.47 g/mol
LogP4.85
Rot. Bonds1

About (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

(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 (PubChem CID 125031042) has the molecular formula C25H37BrO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125031042
Molecular FormulaC25H37BrO5
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC Name(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
SMILESCC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@@]4(Br)C(=O)C[C@@]32C)OCCO6)OCCO1
InChIInChI=1S/C25H37BrO5/c1-21-15-20(27)25(26)18(17(21)6-7-19(21)23(3)28-10-11-29-23)5-4-16-14-24(30-12-13-31-24)9-8-22(16,25)2/h16-19H,4-15H2,1-3H3/t16-,17+,18-,19+,21-,22-,25-/m0/s1
InChIKeyLGPAHKPSYJDVFT-AZXLKLIUSA-N
XLogP4.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(5S,8R,9R,10S,11S,13R,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 124900484
(5R,8S,9S,10S,11S,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 124898302
[(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
[(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
(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
(5S,8R,9S,10S,11R,13S,14R,17R)-13-(hydroxymethyl)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 11874458
(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 172956160

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@@]4(Br)C(=O)C[C@@]32C)OCCO6)OCCO1.
What is the InChIKey of (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?
The InChIKey is LGPAHKPSYJDVFT-AZXLKLIUSA-N. The full InChI is InChI=1S/C25H37BrO5/c1-21-15-20(27)25(26)18(17(21)6-7-19(21)23(3)28-10-11-29-23)5-4-16-14-24(30-12-13-31-24)9-8-22(16,25)2/h16-19H,4-15H2,1-3H3/t16-,17+,18-,19+,21-,22-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.47 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125031042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).