(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]

C37H50O4 — CID 88682552

IUPAC(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
SMILESC#C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CCC4=C3[C@@H](c3ccc(C4OCC(C)(C)CO4)cc3)C[C@]12C)OCC(C)(C)CO5
InChIInChI=1S/C37H50O4/c1-7-27-13-15-31-29-14-12-26-18-37(40-22-35(4,5)23-41-37)17-16-28(26)32(29)30(19-36(27,31)6)24-8-10-25(11-9-24)33-38-20-34(2,3)21-39-33/h1,8-11,26-27,29-31,33H,12-23H2,2-6H3/t26-,27+,29-,30+,31-,36+/m0/s1
InChIKeyWBEWZTWPWISFCY-BCWPZPGFSA-N
MW558.80 g/mol
LogP8.19
Rot. Bonds2

About (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]

(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 88682552) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID88682552
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Name(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
SMILESC#C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CCC4=C3[C@@H](c3ccc(C4OCC(C)(C)CO4)cc3)C[C@]12C)OCC(C)(C)CO5
InChIInChI=1S/C37H50O4/c1-7-27-13-15-31-29-14-12-26-18-37(40-22-35(4,5)23-41-37)17-16-28(26)32(29)30(19-36(27,31)6)24-8-10-25(11-9-24)33-38-20-34(2,3)21-39-33/h1,8-11,26-27,29-31,33H,12-23H2,2-6H3/t26-,27+,29-,30+,31-,36+/m0/s1
InChIKeyWBEWZTWPWISFCY-BCWPZPGFSA-N
XLogP8.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] (CID 88682552) is (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] is C#C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CCC4=C3[C@@H](c3ccc(C4OCC(C)(C)CO4)cc3)C[C@]12C)OCC(C)(C)CO5.
What is the InChIKey of (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is WBEWZTWPWISFCY-BCWPZPGFSA-N. The full InChI is InChI=1S/C37H50O4/c1-7-27-13-15-31-29-14-12-26-18-37(40-22-35(4,5)23-41-37)17-16-28(26)32(29)30(19-36(27,31)6)24-8-10-25(11-9-24)33-38-20-34(2,3)21-39-33/h1,8-11,26-27,29-31,33H,12-23H2,2-6H3/t26-,27+,29-,30+,31-,36+/m0/s1.
What are the key properties of (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]?
(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 558.80 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 88682552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).