4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C40H49FO9S2 — CID 164628019

About 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 164628019) has the molecular formula C40H49FO9S2 and a molecular weight of 756.95 g/mol. Its IUPAC name is 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• PubChem CID: 164628019
• Molecular Formula: C40H49FO9S2
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.28
• IUPAC Name: 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• SMILES: CCCCC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)Oc2ccc(C(=S)SCC)cc2)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C40H49FO9S2/c1-6-8-9-35(47)50-40(32(44)23-48-33(45)16-17-34(46)49-28-13-10-25(11-14-28)36(51)52-7-2)24(3)20-30-29-15-12-26-21-27(42)18-19-37(26,4)39(29,41)31(43)22-38(30,40)5/h10-11,13-14,18-19,21,24,29-31,43H,6-9,12,15-17,20,22-23H2,1-5H3/t24-,29-,30-,31-,37-,38-,39-,40-/m0/s1
• InChIKey: LBVKFOFQZRQBHN-GSEIEKRHSA-N
• XLogP: 7.00
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 164628019) is 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is CCCCC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)Oc2ccc(C(=S)SCC)cc2)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The InChIKey is LBVKFOFQZRQBHN-GSEIEKRHSA-N. The full InChI is InChI=1S/C40H49FO9S2/c1-6-8-9-35(47)50-40(32(44)23-48-33(45)16-17-34(46)49-28-13-10-25(11-14-28)36(51)52-7-2)24(3)20-30-29-15-12-26-21-27(42)18-19-37(26,4)39(29,41)31(43)22-38(30,40)5/h10-11,13-14,18-19,21,24,29-31,43H,6-9,12,15-17,20,22-23H2,1-5H3/t24-,29-,30-,31-,37-,38-,39-,40-/m0/s1.

What are the key properties of 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 756.95 g/mol, XLogP of 7.00, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(4-ethylsulfanylcarbothioylphenyl) 1-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 164628019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).