(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C27H34F2O3 — CID 70694226

IUPAC(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccc(OC(F)F)cc1)[C@@H]2O
InChIInChI=1S/C27H34F2O3/c1-26-11-9-19(30)15-18(26)5-8-21-22(26)10-12-27(2)23(21)14-17(24(27)31)13-16-3-6-20(7-4-16)32-25(28)29/h3-7,13,19,21-25,30-31H,8-12,14-15H2,1-2H3/b17-13-/t19-,21+,22-,23-,24-,26-,27-/m0/s1
InChIKeyKUZBETODCMAEND-JFXCOIFGSA-N
MW444.56 g/mol
LogP5.97
Rot. Bonds3

About (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70694226) has the molecular formula C27H34F2O3 and a molecular weight of 444.56 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70694226
Molecular FormulaC27H34F2O3
Molecular Weight444.56 g/mol
Exact Mass444.25
IUPAC Name(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccc(OC(F)F)cc1)[C@@H]2O
InChIInChI=1S/C27H34F2O3/c1-26-11-9-19(30)15-18(26)5-8-21-22(26)10-12-27(2)23(21)14-17(24(27)31)13-16-3-6-20(7-4-16)32-25(28)29/h3-7,13,19,21-25,30-31H,8-12,14-15H2,1-2H3/b17-13-/t19-,21+,22-,23-,24-,26-,27-/m0/s1
InChIKeyKUZBETODCMAEND-JFXCOIFGSA-N
XLogP5.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124772222
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897260
(3S,8S,9R,10R,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897843
(3S,8S,9R,10R,13S,14R,16E)-16-[[4-(difluoromethoxy)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124764213
(3R,8R,9R,10R,13S,14R,16Z,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878615
(3R,8R,9R,10R,13S,14S,16E,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878618
(3R,8R,9S,10R,13S,14S,16E,17R)-16-[(2,4-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99602044
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
(3S,8S,9R,10R,13R,14R,16E,17R)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903011
(16Z)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 19580594
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124768807

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70694226) is (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccc(OC(F)F)cc1)[C@@H]2O.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KUZBETODCMAEND-JFXCOIFGSA-N. The full InChI is InChI=1S/C27H34F2O3/c1-26-11-9-19(30)15-18(26)5-8-21-22(26)10-12-27(2)23(21)14-17(24(27)31)13-16-3-6-20(7-4-16)32-25(28)29/h3-7,13,19,21-25,30-31H,8-12,14-15H2,1-2H3/b17-13-/t19-,21+,22-,23-,24-,26-,27-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 444.56 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70694226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).