(5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C33H39F3O6 — CID 71236777

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCCO6)cc2)OCCO1
InChIInChI=1S/C33H39F3O6/c1-28-19-24(21-3-5-22(6-4-21)29(2)39-15-16-40-29)27-23(25(28)8-11-31(28,38)13-14-33(34,35)36)7-10-30(37)20-32(12-9-26(27)30)41-17-18-42-32/h3-6,23-25,37-38H,7-12,15-20H2,1-2H3/t23-,24+,25-,28-,30+,31+/m0/s1
InChIKeyBZVZQSRTTOEJPG-NWSBRXQPSA-N
MW588.66 g/mol
LogP5.47
Rot. Bonds2

About (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 71236777) has the molecular formula C33H39F3O6 and a molecular weight of 588.66 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID71236777
Molecular FormulaC33H39F3O6
Molecular Weight588.66 g/mol
Exact Mass588.27
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCCO6)cc2)OCCO1
InChIInChI=1S/C33H39F3O6/c1-28-19-24(21-3-5-22(6-4-21)29(2)39-15-16-40-29)27-23(25(28)8-11-31(28,38)13-14-33(34,35)36)7-10-30(37)20-32(12-9-26(27)30)41-17-18-42-32/h3-6,23-25,37-38H,7-12,15-20H2,1-2H3/t23-,24+,25-,28-,30+,31+/m0/s1
InChIKeyBZVZQSRTTOEJPG-NWSBRXQPSA-N
XLogP5.47
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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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Related Compounds

(1'S,2'R,7'R,9'S,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol
CID 70680115
(1'S,2'R,10'S,11'S,15'S,17'S)-17'-(4-tert-Butylphenyl)-2',15'-dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol
CID 70680145
(1'S,2'R,7'S,9'R,11'S,12'S,16'S,18'S)-18'-(4-tert-Butylphenyl)-2',16'-dimethyldispiro[1,3-dioxolane-2,5'-[8]oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15',2''-[1,3]dioxolane]-18'-ol
CID 70680159
(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]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 18346567
(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-[1-(oxan-2-yloxy)ethyl]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 20703217
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-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 59780401
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-5,5,13'-trimethyl-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 59780403
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-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 59780406
CID 70840050
CID 70840050
(5'R,8'S,11'R,13'S,14'S,17'R)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-[(E)-3,3,3-trifluoroprop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236808
(5'R,8'S,11'R,13'S,14'S,17'R)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(2,3,3-trifluoroprop-2-enyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236914
(5'R,11'R,13'S,17'R)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-[(E)-3,3,3-trifluoroprop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71241625

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 71236777) is (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCCO6)cc2)OCCO1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is BZVZQSRTTOEJPG-NWSBRXQPSA-N. The full InChI is InChI=1S/C33H39F3O6/c1-28-19-24(21-3-5-22(6-4-21)29(2)39-15-16-40-29)27-23(25(28)8-11-31(28,38)13-14-33(34,35)36)7-10-30(37)20-32(12-9-26(27)30)41-17-18-42-32/h3-6,23-25,37-38H,7-12,15-20H2,1-2H3/t23-,24+,25-,28-,30+,31+/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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 588.66 g/mol, XLogP of 5.47, 2 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)-13'-methyl-11'-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17'-(3,3,3-trifluoroprop-1-ynyl)spiro[1,3-dioxolane-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 71236777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).