(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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

C41H46F5NO4S — CID 89262209

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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
SMILESCc1nc2cc(/C=C/c3cccc([C@H]4C[C@@]5(C)[C@@H](CC[C@@]5(O)C(F)(F)C(F)(F)F)[C@@H]5CC[C@@]6(O)CC7(CCC6=C54)OCC(C)(C)CO7)c3)ccc2s1
InChIInChI=1S/C41H46F5NO4S/c1-24-47-32-19-26(10-11-33(32)52-24)9-8-25-6-5-7-27(18-25)29-20-36(4)30(14-17-39(36,49)40(42,43)41(44,45)46)28-12-15-37(48)21-38(16-13-31(37)34(28)29)50-22-35(2,3)23-51-38/h5-11,18-19,28-30,48-49H,12-17,20-23H2,1-4H3/b9-8+/t28-,29+,30-,36-,37+,39-/m0/s1
InChIKeyADCNQJCAKPPWLC-MZHRPMNPSA-N
MW743.88 g/mol
LogP10.00
Rot. Bonds4

About (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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

(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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 (PubChem CID 89262209) has the molecular formula C41H46F5NO4S and a molecular weight of 743.88 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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.

Molecular Properties

Compound Name(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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
PubChem CID89262209
Molecular FormulaC41H46F5NO4S
Molecular Weight743.88 g/mol
Exact Mass743.31
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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
SMILESCc1nc2cc(/C=C/c3cccc([C@H]4C[C@@]5(C)[C@@H](CC[C@@]5(O)C(F)(F)C(F)(F)F)[C@@H]5CC[C@@]6(O)CC7(CCC6=C54)OCC(C)(C)CO7)c3)ccc2s1
InChIInChI=1S/C41H46F5NO4S/c1-24-47-32-19-26(10-11-33(32)52-24)9-8-25-6-5-7-27(18-25)29-20-36(4)30(14-17-39(36,49)40(42,43)41(44,45)46)28-12-15-37(48)21-38(16-13-31(37)34(28)29)50-22-35(2,3)23-51-38/h5-11,18-19,28-30,48-49H,12-17,20-23H2,1-4H3/b9-8+/t28-,29+,30-,36-,37+,39-/m0/s1
InChIKeyADCNQJCAKPPWLC-MZHRPMNPSA-N
XLogP10.00
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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?
The IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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 89262209) is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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.
What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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?
The canonical SMILES for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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 is Cc1nc2cc(/C=C/c3cccc([C@H]4C[C@@]5(C)[C@@H](CC[C@@]5(O)C(F)(F)C(F)(F)F)[C@@H]5CC[C@@]6(O)CC7(CCC6=C54)OCC(C)(C)CO7)c3)ccc2s1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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?
The InChIKey is ADCNQJCAKPPWLC-MZHRPMNPSA-N. The full InChI is InChI=1S/C41H46F5NO4S/c1-24-47-32-19-26(10-11-33(32)52-24)9-8-25-6-5-7-27(18-25)29-20-36(4)30(14-17-39(36,49)40(42,43)41(44,45)46)28-12-15-37(48)21-38(16-13-31(37)34(28)29)50-22-35(2,3)23-51-38/h5-11,18-19,28-30,48-49H,12-17,20-23H2,1-4H3/b9-8+/t28-,29+,30-,36-,37+,39-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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?
(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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 has a molecular weight of 743.88 g/mol, XLogP of 10.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[3-[(E)-2-(2-methyl-1,3-benzothiazol-5-yl)ethenyl]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 is sourced from PubChem (CID 89262209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).