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

C21H33BrO3 — CID 118580428

IUPAC(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
SMILESC[C@@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C[C@H](Br)C21OCCO1
InChIInChI=1S/C21H33BrO3/c1-19-7-5-14(23)11-13(19)3-4-15-16(19)6-8-20(2)17(15)12-18(22)21(20)24-9-10-25-21/h13-18,23H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20-/m1/s1
InChIKeyHQBOTKQFNUEUFZ-WHLNWLGISA-N
MW413.40 g/mol
LogP4.51
Rot. Bonds

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

(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol (PubChem CID 118580428) has the molecular formula C21H33BrO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.

Molecular Properties

Compound Name(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
PubChem CID118580428
Molecular FormulaC21H33BrO3
Molecular Weight413.40 g/mol
Exact Mass412.16
IUPAC Name(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
SMILESC[C@@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C[C@H](Br)C21OCCO1
InChIInChI=1S/C21H33BrO3/c1-19-7-5-14(23)11-13(19)3-4-15-16(19)6-8-20(2)17(15)12-18(22)21(20)24-9-10-25-21/h13-18,23H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20-/m1/s1
InChIKeyHQBOTKQFNUEUFZ-WHLNWLGISA-N
XLogP4.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102179681
1-[(1R,2S,4S,6R,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 99567320
1-[(1S,2R,4R,6R,7S,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 124746654
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The IUPAC name of (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol (CID 118580428) is (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.
What is the SMILES notation for (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The canonical SMILES for (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol is C[C@@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C[C@H](Br)C21OCCO1.
What is the InChIKey of (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The InChIKey is HQBOTKQFNUEUFZ-WHLNWLGISA-N. The full InChI is InChI=1S/C21H33BrO3/c1-19-7-5-14(23)11-13(19)3-4-15-16(19)6-8-20(2)17(15)12-18(22)21(20)24-9-10-25-21/h13-18,23H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol has a molecular weight of 413.40 g/mol, XLogP of 4.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol is sourced from PubChem (CID 118580428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).