(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C45H62F2O4 — CID 54541225

IUPAC(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H62F2O4/c1-8-48-32(3)51-42(4,5)45(46,47)26-23-31(2)38-21-22-39-37-20-19-35-27-36(49-29-33-15-11-9-12-16-33)28-41(50-30-34-17-13-10-14-18-34)44(35,7)40(37)24-25-43(38,39)6/h9-20,31-32,36,38-41H,8,21-30H2,1-7H3/t31-,32?,36-,38-,39+,40+,41+,43-,44+/m1/s1
InChIKeyZDIKXPFVTIHWOG-SJPUBFRYSA-N
MW704.98 g/mol
LogP11.50
Rot. Bonds15

About (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54541225) has the molecular formula C45H62F2O4 and a molecular weight of 704.98 g/mol. Its IUPAC name is (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54541225
Molecular FormulaC45H62F2O4
Molecular Weight704.98 g/mol
Exact Mass704.46
IUPAC Name(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H62F2O4/c1-8-48-32(3)51-42(4,5)45(46,47)26-23-31(2)38-21-22-39-37-20-19-35-27-36(49-29-33-15-11-9-12-16-33)28-41(50-30-34-17-13-10-14-18-34)44(35,7)40(37)24-25-43(38,39)6/h9-20,31-32,36,38-41H,8,21-30H2,1-7H3/t31-,32?,36-,38-,39+,40+,41+,43-,44+/m1/s1
InChIKeyZDIKXPFVTIHWOG-SJPUBFRYSA-N
XLogP11.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.98
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-[1-(oxan-2-yloxy)ethyl]phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 20703217
ethyl (2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptanoate
CID 53670931
(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene
CID 53799612
(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol
CID 54211070
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54355866
[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
CID 54456701
(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 54573581
2-[4-[[4-[Difluoro-[2-(3,4,5-trifluorophenyl)ethoxy]methyl]-3,5-difluorophenyl]-difluoromethoxy]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 57996920
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 59780403
(1S,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70531768
(1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70532455
(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene
CID 70532974

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 54541225) is (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ZDIKXPFVTIHWOG-SJPUBFRYSA-N. The full InChI is InChI=1S/C45H62F2O4/c1-8-48-32(3)51-42(4,5)45(46,47)26-23-31(2)38-21-22-39-37-20-19-35-27-36(49-29-33-15-11-9-12-16-33)28-41(50-30-34-17-13-10-14-18-34)44(35,7)40(37)24-25-43(38,39)6/h9-20,31-32,36,38-41H,8,21-30H2,1-7H3/t31-,32?,36-,38-,39+,40+,41+,43-,44+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 704.98 g/mol, XLogP of 11.50, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54541225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).