(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol

C21H28ClFO3 — CID 69250370

IUPAC(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12CC[C@H](O)[C@@H](F)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C#CCl
InChIInChI=1S/C21H28ClFO3/c1-19-7-6-16(24)18(23)14(19)4-3-12-13(19)5-8-20(2)15(12)11-17(25)21(20,26)9-10-22/h4,12-13,15-18,24-26H,3,5-8,11H2,1-2H3/t12-,13+,15+,16+,17-,18+,19-,20+,21+/m1/s1
InChIKeyBGXHNMOGBCBTKA-RGFFGQIPSA-N
MW382.90 g/mol
LogP3.16
Rot. Bonds

About (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol

(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 69250370) has the molecular formula C21H28ClFO3 and a molecular weight of 382.90 g/mol. Its IUPAC name is (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID69250370
Molecular FormulaC21H28ClFO3
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC Name(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12CC[C@H](O)[C@@H](F)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C#CCl
InChIInChI=1S/C21H28ClFO3/c1-19-7-6-16(24)18(23)14(19)4-3-12-13(19)5-8-20(2)15(12)11-17(25)21(20,26)9-10-22/h4,12-13,15-18,24-26H,3,5-8,11H2,1-2H3/t12-,13+,15+,16+,17-,18+,19-,20+,21+/m1/s1
InChIKeyBGXHNMOGBCBTKA-RGFFGQIPSA-N
XLogP3.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol with MolForge

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Related Compounds

(3S,8R,9S,10R,13R,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867714
(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol
CID 69248063
[(3S,4R,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,4,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 87752307
(8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol
CID 67024655
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(8R,9S,10R,13S,14S)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 90885986
(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56630018
(4R,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 10357941
(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87751568
(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163070777
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70605480

Frequently Asked Questions

What is the IUPAC name of (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 69250370) is (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol is C[C@]12CC[C@H](O)[C@@H](F)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C#CCl.
What is the InChIKey of (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is BGXHNMOGBCBTKA-RGFFGQIPSA-N. The full InChI is InChI=1S/C21H28ClFO3/c1-19-7-6-16(24)18(23)14(19)4-3-12-13(19)5-8-20(2)15(12)11-17(25)21(20,26)9-10-22/h4,12-13,15-18,24-26H,3,5-8,11H2,1-2H3/t12-,13+,15+,16+,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 382.90 g/mol, XLogP of 3.16, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 69250370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).