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

C34H41F3O5 — CID 71243339

IUPAC(5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol
SMILESCC1(c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C#CC(F)(F)F)C4CC[C@@]5(O)CC6(CCCO6)CCC5=C43)cc2)OCCO1
InChIInChI=1S/C34H41F3O5/c1-29-20-25(22-4-6-23(7-5-22)30(2)40-18-19-41-30)28-24(26(29)10-14-33(29,39)15-16-34(35,36)37)8-13-32(38)21-31(11-3-17-42-31)12-9-27(28)32/h4-7,24-26,38-39H,3,8-14,17-21H2,1-2H3/t24?,25-,26?,29+,31?,32-,33-/m1/s1
InChIKeySBUNEZFICADKGV-ZTHQWCEDSA-N
MW586.69 g/mol
LogP6.28
Rot. Bonds2

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

(5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol (PubChem CID 71243339) has the molecular formula C34H41F3O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol.

Molecular Properties

Compound Name(5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol
PubChem CID71243339
Molecular FormulaC34H41F3O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Name(5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol
SMILESCC1(c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C#CC(F)(F)F)C4CC[C@@]5(O)CC6(CCCO6)CCC5=C43)cc2)OCCO1
InChIInChI=1S/C34H41F3O5/c1-29-20-25(22-4-6-23(7-5-22)30(2)40-18-19-41-30)28-24(26(29)10-14-33(29,39)15-16-34(35,36)37)8-13-32(38)21-31(11-3-17-42-31)12-9-27(28)32/h4-7,24-26,38-39H,3,8-14,17-21H2,1-2H3/t24?,25-,26?,29+,31?,32-,33-/m1/s1
InChIKeySBUNEZFICADKGV-ZTHQWCEDSA-N
XLogP6.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
The IUPAC name of (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol (CID 71243339) is (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol.
What is the SMILES notation for (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
The canonical SMILES for (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol is CC1(c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C#CC(F)(F)F)C4CC[C@@]5(O)CC6(CCCO6)CCC5=C43)cc2)OCCO1.
What is the InChIKey of (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
The InChIKey is SBUNEZFICADKGV-ZTHQWCEDSA-N. The full InChI is InChI=1S/C34H41F3O5/c1-29-20-25(22-4-6-23(7-5-22)30(2)40-18-19-41-30)28-24(26(29)10-14-33(29,39)15-16-34(35,36)37)8-13-32(38)21-31(11-3-17-42-31)12-9-27(28)32/h4-7,24-26,38-39H,3,8-14,17-21H2,1-2H3/t24?,25-,26?,29+,31?,32-,33-/m1/s1.
What are the key properties of (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
(5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol has a molecular weight of 586.69 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,13S,17S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-17-(3,3,3-trifluoroprop-1-ynyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol is sourced from PubChem (CID 71243339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).