(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

C33H41F3O6 — CID 71236808

IUPAC(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
SMILESCC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)/C=C/C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCCO6)cc2)OCCO1
InChIInChI=1S/C33H41F3O6/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/h3-6,13-14,23-25,37-38H,7-12,15-20H2,1-2H3/b14-13+/t23-,24+,25-,28-,30+,31+/m0/s1
InChIKeyOFQZTXFMIODTNY-AKOWLWKVSA-N
MW590.68 g/mol
LogP6.02
Rot. Bonds3

About (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

(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 (PubChem CID 71236808) has the molecular formula C33H41F3O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71236808
Molecular FormulaC33H41F3O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Name(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
SMILESCC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)/C=C/C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCCO6)cc2)OCCO1
InChIInChI=1S/C33H41F3O6/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/h3-6,13-14,23-25,37-38H,7-12,15-20H2,1-2H3/b14-13+/t23-,24+,25-,28-,30+,31+/m0/s1
InChIKeyOFQZTXFMIODTNY-AKOWLWKVSA-N
XLogP6.02
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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'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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)/C=C/C(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'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?
The InChIKey is OFQZTXFMIODTNY-AKOWLWKVSA-N. The full InChI is InChI=1S/C33H41F3O6/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/h3-6,13-14,23-25,37-38H,7-12,15-20H2,1-2H3/b14-13+/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'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?
(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 has a molecular weight of 590.68 g/mol, XLogP of 6.02, 3 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'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 is sourced from PubChem (CID 71236808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).