(5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C33H43F3O4 — CID 147412378

IUPAC(5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC=C(C)c1ccc(C2CC3(C)C(CC[C@@]3(O)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H43F3O4/c1-20(2)21-6-8-22(9-7-21)24-16-29(5)25(12-15-32(29,38)33(34,35)36)23-10-13-30(37)17-31(14-11-26(30)27(23)24)39-18-28(3,4)19-40-31/h6-9,23-25,37-38H,1,10-19H2,2-5H3/t23?,24?,25?,29?,30-,32+/m1/s1
InChIKeyDQVXJWPEPGPSJO-JTCGPFNASA-N
MW560.70 g/mol
LogP7.31
Rot. Bonds2

About (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 147412378) has the molecular formula C33H43F3O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 CID147412378
Molecular FormulaC33H43F3O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name(5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC=C(C)c1ccc(C2CC3(C)C(CC[C@@]3(O)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H43F3O4/c1-20(2)21-6-8-22(9-7-21)24-16-29(5)25(12-15-32(29,38)33(34,35)36)23-10-13-30(37)17-31(14-11-26(30)27(23)24)39-18-28(3,4)19-40-31/h6-9,23-25,37-38H,1,10-19H2,2-5H3/t23?,24?,25?,29?,30-,32+/m1/s1
InChIKeyDQVXJWPEPGPSJO-JTCGPFNASA-N
XLogP7.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 147412378) is (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 C=C(C)c1ccc(C2CC3(C)C(CC[C@@]3(O)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1.
What is the InChIKey of (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 DQVXJWPEPGPSJO-JTCGPFNASA-N. The full InChI is InChI=1S/C33H43F3O4/c1-20(2)21-6-8-22(9-7-21)24-16-29(5)25(12-15-32(29,38)33(34,35)36)23-10-13-30(37)17-31(14-11-26(30)27(23)24)39-18-28(3,4)19-40-31/h6-9,23-25,37-38H,1,10-19H2,2-5H3/t23?,24?,25?,29?,30-,32+/m1/s1.
What are the key properties of (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 560.70 g/mol, XLogP of 7.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,17'S)-5,5,13'-trimethyl-11'-(4-prop-1-en-2-ylphenyl)-17'-(trifluoromethyl)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 147412378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).