(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

C45H64F2O4 — CID 54355866

IUPAC(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
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H64F2O4/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/h9-19,31-32,36-41H,8,20-30H2,1-7H3/t31-,32?,36-,37+,38-,39+,40+,41+,43-,44+/m1/s1
InChIKeyUJAZVFYOKUQNOB-VMKYUUBESA-N
MW707.00 g/mol
LogP11.58
Rot. Bonds15

About (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

(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 (PubChem CID 54355866) has the molecular formula C45H64F2O4 and a molecular weight of 707.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54355866
Molecular FormulaC45H64F2O4
Molecular Weight707.00 g/mol
Exact Mass706.48
IUPAC Name(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
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H64F2O4/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/h9-19,31-32,36-41H,8,20-30H2,1-7H3/t31-,32?,36-,37+,38-,39+,40+,41+,43-,44+/m1/s1
InChIKeyUJAZVFYOKUQNOB-VMKYUUBESA-N
XLogP11.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is UJAZVFYOKUQNOB-VMKYUUBESA-N. The full InChI is InChI=1S/C45H64F2O4/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/h9-19,31-32,36-41H,8,20-30H2,1-7H3/t31-,32?,36-,37+,38-,39+,40+,41+,43-,44+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 707.00 g/mol, XLogP of 11.58, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54355866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).