(5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]

C39H58O4 — CID 67790890

IUPAC(5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
SMILESCCc1ccc([C@H]2C[C@@]3(C)C(CCCOC4CCCCO4)CC[C@H]3[C@@H]3CC[C@H]4CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C39H58O4/c1-5-27-11-13-28(14-12-27)33-24-38(4)30(9-8-22-41-35-10-6-7-21-40-35)16-18-34(38)32-17-15-29-23-39(20-19-31(29)36(32)33)42-25-37(2,3)26-43-39/h11-14,29-30,32-35H,5-10,15-26H2,1-4H3/t29-,30?,32-,33+,34-,35?,38-/m0/s1
InChIKeyZJXVAUINWWLPDO-WFWXLBIVSA-N
MW590.89 g/mol
LogP9.37
Rot. Bonds7

About (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 67790890) has the molecular formula C39H58O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID67790890
Molecular FormulaC39H58O4
Molecular Weight590.89 g/mol
Exact Mass590.43
IUPAC Name(5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
SMILESCCc1ccc([C@H]2C[C@@]3(C)C(CCCOC4CCCCO4)CC[C@H]3[C@@H]3CC[C@H]4CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C39H58O4/c1-5-27-11-13-28(14-12-27)33-24-38(4)30(9-8-22-41-35-10-6-7-21-40-35)16-18-34(38)32-17-15-29-23-39(20-19-31(29)36(32)33)42-25-37(2,3)26-43-39/h11-14,29-30,32-35H,5-10,15-26H2,1-4H3/t29-,30?,32-,33+,34-,35?,38-/m0/s1
InChIKeyZJXVAUINWWLPDO-WFWXLBIVSA-N
XLogP9.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] (CID 67790890) is (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene] is CCc1ccc([C@H]2C[C@@]3(C)C(CCCOC4CCCCO4)CC[C@H]3[C@@H]3CC[C@H]4CC5(CCC4=C32)OCC(C)(C)CO5)cc1.
What is the InChIKey of (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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 ZJXVAUINWWLPDO-WFWXLBIVSA-N. The full InChI is InChI=1S/C39H58O4/c1-5-27-11-13-28(14-12-27)33-24-38(4)30(9-8-22-41-35-10-6-7-21-40-35)16-18-34(38)32-17-15-29-23-39(20-19-31(29)36(32)33)42-25-37(2,3)26-43-39/h11-14,29-30,32-35H,5-10,15-26H2,1-4H3/t29-,30?,32-,33+,34-,35?,38-/m0/s1.
What are the key properties of (5'S,8'S,11'R,13'S,14'S)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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 590.89 g/mol, XLogP of 9.37, 7 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)-11'-(4-ethylphenyl)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]spiro[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 67790890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).