(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C33H49F5O2S — CID 174052297

IUPAC(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4ccccc4[C@H]3CC[C@]12C
InChIInChI=1S/C33H49F5O2S/c1-31-20-18-27-26-15-10-9-13-24(26)23-25(30(27)28(31)16-17-29(31)40-2)14-8-6-4-3-5-7-11-21-41(39)22-12-19-32(34,35)33(36,37)38/h9-10,13,15,25,27-30H,3-8,11-12,14,16-23H2,1-2H3/t25-,27-,28+,29+,30-,31+,41?/m1/s1
InChIKeyCPINJTMICSINQW-QYIMBGMUSA-N
MW604.81 g/mol
LogP9.63
Rot. Bonds15

About (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 174052297) has the molecular formula C33H49F5O2S and a molecular weight of 604.81 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID174052297
Molecular FormulaC33H49F5O2S
Molecular Weight604.81 g/mol
Exact Mass604.34
IUPAC Name(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4ccccc4[C@H]3CC[C@]12C
InChIInChI=1S/C33H49F5O2S/c1-31-20-18-27-26-15-10-9-13-24(26)23-25(30(27)28(31)16-17-29(31)40-2)14-8-6-4-3-5-7-11-21-41(39)22-12-19-32(34,35)33(36,37)38/h9-10,13,15,25,27-30H,3-8,11-12,14,16-23H2,1-2H3/t25-,27-,28+,29+,30-,31+,41?/m1/s1
InChIKeyCPINJTMICSINQW-QYIMBGMUSA-N
XLogP9.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 174052297) is (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4ccccc4[C@H]3CC[C@]12C.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is CPINJTMICSINQW-QYIMBGMUSA-N. The full InChI is InChI=1S/C33H49F5O2S/c1-31-20-18-27-26-15-10-9-13-24(26)23-25(30(27)28(31)16-17-29(31)40-2)14-8-6-4-3-5-7-11-21-41(39)22-12-19-32(34,35)33(36,37)38/h9-10,13,15,25,27-30H,3-8,11-12,14,16-23H2,1-2H3/t25-,27-,28+,29+,30-,31+,41?/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 604.81 g/mol, XLogP of 9.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 174052297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).