[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C34H42F5NO4S2 — CID 176870818

IUPAC[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCc6sccc6C5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H42F5NO4S2/c1-32-13-9-26-25-6-5-24(44-31(42)40-14-10-28-22(20-40)11-15-45-28)19-23(25)18-21(30(26)27(32)7-8-29(32)41)4-2-16-46(43)17-3-12-33(35,36)34(37,38)39/h5-6,11,15,19,21,26-27,29-30,41H,2-4,7-10,12-14,16-18,20H2,1H3/t21-,26-,27+,29+,30-,32+,46?/m1/s1
InChIKeyLRSCBIXKTVAZDH-OGPCTBNFSA-N
MW687.84 g/mol
LogP8.26
Rot. Bonds9

About [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 176870818) has the molecular formula C34H42F5NO4S2 and a molecular weight of 687.84 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID176870818
Molecular FormulaC34H42F5NO4S2
Molecular Weight687.84 g/mol
Exact Mass687.25
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCc6sccc6C5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H42F5NO4S2/c1-32-13-9-26-25-6-5-24(44-31(42)40-14-10-28-22(20-40)11-15-45-28)19-23(25)18-21(30(26)27(32)7-8-29(32)41)4-2-16-46(43)17-3-12-33(35,36)34(37,38)39/h5-6,11,15,19,21,26-27,29-30,41H,2-4,7-10,12-14,16-18,20H2,1H3/t21-,26-,27+,29+,30-,32+,46?/m1/s1
InChIKeyLRSCBIXKTVAZDH-OGPCTBNFSA-N
XLogP8.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 176870818) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCc6sccc6C5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is LRSCBIXKTVAZDH-OGPCTBNFSA-N. The full InChI is InChI=1S/C34H42F5NO4S2/c1-32-13-9-26-25-6-5-24(44-31(42)40-14-10-28-22(20-40)11-15-45-28)19-23(25)18-21(30(26)27(32)7-8-29(32)41)4-2-16-46(43)17-3-12-33(35,36)34(37,38)39/h5-6,11,15,19,21,26-27,29-30,41H,2-4,7-10,12-14,16-18,20H2,1H3/t21-,26-,27+,29+,30-,32+,46?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 687.84 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 176870818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).