2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane

C26H38F2O3 — CID 15085895

IUPAC2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC=CO[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38F2O3/c1-4-29-21-11-9-18-17-8-10-20-24(2,19(17)12-14-25(18,21)3)15-13-22(26(20,27)28)31-23-7-5-6-16-30-23/h4,10,17-19,21-23H,1,5-9,11-16H2,2-3H3/t17-,18-,19-,21-,22-,23?,24+,25-/m0/s1
InChIKeyGAZUWBCJSDNYPD-DYIOXWFRSA-N
MW436.58 g/mol
LogP6.63
Rot. Bonds4

About 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane

2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane (PubChem CID 15085895) has the molecular formula C26H38F2O3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane
PubChem CID15085895
Molecular FormulaC26H38F2O3
Molecular Weight436.58 g/mol
Exact Mass436.28
IUPAC Name2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC=CO[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38F2O3/c1-4-29-21-11-9-18-17-8-10-20-24(2,19(17)12-14-25(18,21)3)15-13-22(26(20,27)28)31-23-7-5-6-16-30-23/h4,10,17-19,21-23H,1,5-9,11-16H2,2-3H3/t17-,18-,19-,21-,22-,23?,24+,25-/m0/s1
InChIKeyGAZUWBCJSDNYPD-DYIOXWFRSA-N
XLogP6.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane with MolForge

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Related Compounds

2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 58872612
tert-butyl-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 14882760
1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163734412
(8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88686295
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 101032843
(2S,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572233
(2R,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572232
2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
CID 172641233
[(8'R,9'S,10'R,13'S,14'S,17'R)-4',4',10',13'-tetramethylspiro[1,3-dioxolane-2,3'-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 99576637
(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606971
(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606973
(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-5,6-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene
CID 169445949

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane?
The IUPAC name of 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane (CID 15085895) is 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane.
What is the SMILES notation for 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane?
The canonical SMILES for 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane is C=CO[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane?
The InChIKey is GAZUWBCJSDNYPD-DYIOXWFRSA-N. The full InChI is InChI=1S/C26H38F2O3/c1-4-29-21-11-9-18-17-8-10-20-24(2,19(17)12-14-25(18,21)3)15-13-22(26(20,27)28)31-23-7-5-6-16-30-23/h4,10,17-19,21-23H,1,5-9,11-16H2,2-3H3/t17-,18-,19-,21-,22-,23?,24+,25-/m0/s1.
What are the key properties of 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane?
2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane has a molecular weight of 436.58 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-4,4-difluoro-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane is sourced from PubChem (CID 15085895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).