(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C23H33BrO4 — CID 70376616

IUPAC(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)CC5(CC[C@]34CC#CBr)OCCO5)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H33BrO4/c1-20-8-6-18-16(17(20)3-4-19(20)25)5-9-22(26)15-23(27-13-14-28-23)11-10-21(18,22)7-2-12-24/h16-19,25-26H,3-11,13-15H2,1H3/t16-,17-,18-,19-,20-,21+,22+/m0/s1
InChIKeyGSRLQHQCYQXRFL-FIPIOZDTSA-N
MW453.42 g/mol
LogP3.97
Rot. Bonds1

About (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 70376616) has the molecular formula C23H33BrO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID70376616
Molecular FormulaC23H33BrO4
Molecular Weight453.42 g/mol
Exact Mass452.16
IUPAC Name(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)CC5(CC[C@]34CC#CBr)OCCO5)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H33BrO4/c1-20-8-6-18-16(17(20)3-4-19(20)25)5-9-22(26)15-23(27-13-14-28-23)11-10-21(18,22)7-2-12-24/h16-19,25-26H,3-11,13-15H2,1H3/t16-,17-,18-,19-,20-,21+,22+/m0/s1
InChIKeyGSRLQHQCYQXRFL-FIPIOZDTSA-N
XLogP3.97
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Related Compounds

(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
CID 22841580
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
CID 125028227
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 15231365
(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
CID 11093016
CID 11093016
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 70376616) is (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)CC5(CC[C@]34CC#CBr)OCCO5)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is GSRLQHQCYQXRFL-FIPIOZDTSA-N. The full InChI is InChI=1S/C23H33BrO4/c1-20-8-6-18-16(17(20)3-4-19(20)25)5-9-22(26)15-23(27-13-14-28-23)11-10-21(18,22)7-2-12-24/h16-19,25-26H,3-11,13-15H2,1H3/t16-,17-,18-,19-,20-,21+,22+/m0/s1.
What are the key properties of (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 453.42 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 70376616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).