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

C32H43FO6 — CID 70907858

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12C[C@H](c3ccc(OC4CCCCO4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)CF)OCCO5
InChIInChI=1S/C32H43FO6/c1-29-18-24(21-5-7-22(8-6-21)39-27-4-2-3-15-36-27)28-23(25(29)10-13-31(29,35)20-33)9-12-30(34)19-32(14-11-26(28)30)37-16-17-38-32/h5-8,23-25,27,34-35H,2-4,9-20H2,1H3/t23-,24+,25-,27?,29-,30+,31+/m0/s1
InChIKeyOTPSRCVECJEGOB-DQVJNMNYSA-N
MW542.69 g/mol
LogP5.56
Rot. Bonds4

About (5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 70907858) has the molecular formula C32H43FO6 and a molecular weight of 542.69 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 CID70907858
Molecular FormulaC32H43FO6
Molecular Weight542.69 g/mol
Exact Mass542.30
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12C[C@H](c3ccc(OC4CCCCO4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)CF)OCCO5
InChIInChI=1S/C32H43FO6/c1-29-18-24(21-5-7-22(8-6-21)39-27-4-2-3-15-36-27)28-23(25(29)10-13-31(29,35)20-33)9-12-30(34)19-32(14-11-26(28)30)37-16-17-38-32/h5-8,23-25,27,34-35H,2-4,9-20H2,1H3/t23-,24+,25-,27?,29-,30+,31+/m0/s1
InChIKeyOTPSRCVECJEGOB-DQVJNMNYSA-N
XLogP5.56
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.56
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'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 70907858) is (5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 C[C@]12C[C@H](c3ccc(OC4CCCCO4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)CF)OCCO5.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 OTPSRCVECJEGOB-DQVJNMNYSA-N. The full InChI is InChI=1S/C32H43FO6/c1-29-18-24(21-5-7-22(8-6-21)39-27-4-2-3-15-36-27)28-23(25(29)10-13-31(29,35)20-33)9-12-30(34)19-32(14-11-26(28)30)37-16-17-38-32/h5-8,23-25,27,34-35H,2-4,9-20H2,1H3/t23-,24+,25-,27?,29-,30+,31+/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 542.69 g/mol, XLogP of 5.56, 4 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)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]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 70907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).