(5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C38H57F3O2S — CID 89473042

IUPAC(5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCCSc1ccc(C2CC3(C)C(CC[C@@]3(O)C(C)(F)C(C)(F)F)C3CC[C@@]4(C)CC(C)(OCC(C)(C)CC)CCC4=C23)cc1
InChIInChI=1S/C38H57F3O2S/c1-10-32(3,4)24-43-34(6)20-17-30-31-27(16-19-33(30,5)23-34)29-18-21-38(42,36(8,39)37(9,40)41)35(29,7)22-28(31)25-12-14-26(15-13-25)44-11-2/h12-15,27-29,42H,10-11,16-24H2,1-9H3/t27?,28?,29?,33-,34?,35?,36?,38-/m0/s1
InChIKeyBSOXDUIWFLJGNG-LGIAHGJWSA-N
MW634.93 g/mol
LogP10.93
Rot. Bonds9

About (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 89473042) has the molecular formula C38H57F3O2S and a molecular weight of 634.93 g/mol. Its IUPAC name is (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID89473042
Molecular FormulaC38H57F3O2S
Molecular Weight634.93 g/mol
Exact Mass634.40
IUPAC Name(5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCCSc1ccc(C2CC3(C)C(CC[C@@]3(O)C(C)(F)C(C)(F)F)C3CC[C@@]4(C)CC(C)(OCC(C)(C)CC)CCC4=C23)cc1
InChIInChI=1S/C38H57F3O2S/c1-10-32(3,4)24-43-34(6)20-17-30-31-27(16-19-33(30,5)23-34)29-18-21-38(42,36(8,39)37(9,40)41)35(29,7)22-28(31)25-12-14-26(15-13-25)44-11-2/h12-15,27-29,42H,10-11,16-24H2,1-9H3/t27?,28?,29?,33-,34?,35?,36?,38-/m0/s1
InChIKeyBSOXDUIWFLJGNG-LGIAHGJWSA-N
XLogP10.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 89473042) is (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is CCSc1ccc(C2CC3(C)C(CC[C@@]3(O)C(C)(F)C(C)(F)F)C3CC[C@@]4(C)CC(C)(OCC(C)(C)CC)CCC4=C23)cc1.
What is the InChIKey of (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is BSOXDUIWFLJGNG-LGIAHGJWSA-N. The full InChI is InChI=1S/C38H57F3O2S/c1-10-32(3,4)24-43-34(6)20-17-30-31-27(16-19-33(30,5)23-34)29-18-21-38(42,36(8,39)37(9,40)41)35(29,7)22-28(31)25-12-14-26(15-13-25)44-11-2/h12-15,27-29,42H,10-11,16-24H2,1-9H3/t27?,28?,29?,33-,34?,35?,36?,38-/m0/s1.
What are the key properties of (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 634.93 g/mol, XLogP of 10.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,17S)-3-(2,2-dimethylbutoxy)-11-(4-ethylsulfanylphenyl)-3,5,13-trimethyl-17-(2,3,3-trifluorobutan-2-yl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 89473042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).