[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

C37H53F5N2O4S — CID 176870702

IUPAC[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESCO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)N5CCC(N6CCCC6)CC5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C37H53F5N2O4S/c1-35-16-12-30-29-9-8-28(48-34(45)44-19-13-27(14-20-44)43-17-3-4-18-43)24-26(29)23-25(33(30)31(35)10-11-32(35)47-2)7-5-21-49(46)22-6-15-36(38,39)37(40,41)42/h8-9,24-25,27,30-33H,3-7,10-23H2,1-2H3/t25-,30-,31+,32+,33-,35+,49?/m1/s1
InChIKeyLROXWRUMMIEVNT-FPTWTZHJSA-N
MW716.90 g/mol
LogP8.35
Rot. Bonds11

About [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 176870702) has the molecular formula C37H53F5N2O4S and a molecular weight of 716.90 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID176870702
Molecular FormulaC37H53F5N2O4S
Molecular Weight716.90 g/mol
Exact Mass716.36
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESCO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)N5CCC(N6CCCC6)CC5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C37H53F5N2O4S/c1-35-16-12-30-29-9-8-28(48-34(45)44-19-13-27(14-20-44)43-17-3-4-18-43)24-26(29)23-25(33(30)31(35)10-11-32(35)47-2)7-5-21-49(46)22-6-15-36(38,39)37(40,41)42/h8-9,24-25,27,30-33H,3-7,10-23H2,1-2H3/t25-,30-,31+,32+,33-,35+,49?/m1/s1
InChIKeyLROXWRUMMIEVNT-FPTWTZHJSA-N
XLogP8.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate 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-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 176870702) is [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is CO[C@H]1CC[C@H]2[C@@H]3[C@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)N5CCC(N6CCCC6)CC5)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is LROXWRUMMIEVNT-FPTWTZHJSA-N. The full InChI is InChI=1S/C37H53F5N2O4S/c1-35-16-12-30-29-9-8-28(48-34(45)44-19-13-27(14-20-44)43-17-3-4-18-43)24-26(29)23-25(33(30)31(35)10-11-32(35)47-2)7-5-21-49(46)22-6-15-36(38,39)37(40,41)42/h8-9,24-25,27,30-33H,3-7,10-23H2,1-2H3/t25-,30-,31+,32+,33-,35+,49?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
[(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 716.90 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 176870702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).