(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde

C25H27FO2S — CID 21057273

IUPAC(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
SMILESC[C@@]12C[C@H](O)C(C=S)[C@H]1[C@H]1[C@@H](c3ccc(O)cc3C[C@H]1c1ccccc1)[C@@H](F)C2
InChIInChI=1S/C25H27FO2S/c1-25-11-20(26)22-17-8-7-16(27)9-15(17)10-18(14-5-3-2-4-6-14)23(22)24(25)19(13-29)21(28)12-25/h2-9,13,18-24,27-28H,10-12H2,1H3/t18-,19?,20-,21-,22-,23+,24-,25+/m0/s1
InChIKeyNEVSMVQVZFFBHW-YKHHZEPMSA-N
MW410.55 g/mol
LogP5.18
Rot. Bonds2

About (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde

(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde (PubChem CID 21057273) has the molecular formula C25H27FO2S and a molecular weight of 410.55 g/mol. Its IUPAC name is (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde.

Molecular Properties

Compound Name(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
PubChem CID21057273
Molecular FormulaC25H27FO2S
Molecular Weight410.55 g/mol
Exact Mass410.17
IUPAC Name(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
SMILESC[C@@]12C[C@H](O)C(C=S)[C@H]1[C@H]1[C@@H](c3ccc(O)cc3C[C@H]1c1ccccc1)[C@@H](F)C2
InChIInChI=1S/C25H27FO2S/c1-25-11-20(26)22-17-8-7-16(27)9-15(17)10-18(14-5-3-2-4-6-14)23(22)24(25)19(13-29)21(28)12-25/h2-9,13,18-24,27-28H,10-12H2,1H3/t18-,19?,20-,21-,22-,23+,24-,25+/m0/s1
InChIKeyNEVSMVQVZFFBHW-YKHHZEPMSA-N
XLogP5.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
The IUPAC name of (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde (CID 21057273) is (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde.
What is the SMILES notation for (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
The canonical SMILES for (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde is C[C@@]12C[C@H](O)C(C=S)[C@H]1[C@H]1[C@@H](c3ccc(O)cc3C[C@H]1c1ccccc1)[C@@H](F)C2.
What is the InChIKey of (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
The InChIKey is NEVSMVQVZFFBHW-YKHHZEPMSA-N. The full InChI is InChI=1S/C25H27FO2S/c1-25-11-20(26)22-17-8-7-16(27)9-15(17)10-18(14-5-3-2-4-6-14)23(22)24(25)19(13-29)21(28)12-25/h2-9,13,18-24,27-28H,10-12H2,1H3/t18-,19?,20-,21-,22-,23+,24-,25+/m0/s1.
What are the key properties of (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde has a molecular weight of 410.55 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde is sourced from PubChem (CID 21057273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).