[(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C34H49F5O3S — CID 89029731

About [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 89029731) has the molecular formula C34H49F5O3S and a molecular weight of 632.82 g/mol. Its IUPAC name is [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 89029731
• Molecular Formula: C34H49F5O3S
• Molecular Weight: 632.82 g/mol
• Exact Mass: 632.33
• IUPAC Name: [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CCC(SCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H49F5O3S/c1-4-30(33(35,36)34(37,38)39)43-19-11-9-7-5-6-8-10-12-23-20-24-21-25(41)13-14-26(24)27-17-18-32(3)28(31(23)27)15-16-29(32)42-22(2)40/h13-14,21,23,27-31,41H,4-12,15-20H2,1-3H3/t23?,27?,28?,29-,30?,31?,32-/m0/s1
• InChIKey: BKNMKMMXDLSUDP-WVPNWALISA-N
• XLogP: 10.24
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.82
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 89029731) is [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CCC(SCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12)C(F)(F)C(F)(F)F.

What is the InChIKey of [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is BKNMKMMXDLSUDP-WVPNWALISA-N. The full InChI is InChI=1S/C34H49F5O3S/c1-4-30(33(35,36)34(37,38)39)43-19-11-9-7-5-6-8-10-12-23-20-24-21-25(41)13-14-26(24)27-17-18-32(3)28(31(23)27)15-16-29(32)42-22(2)40/h13-14,21,23,27-31,41H,4-12,15-20H2,1-3H3/t23?,27?,28?,29-,30?,31?,32-/m0/s1.

What are the key properties of [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 632.82 g/mol, XLogP of 10.24, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,13S,17S)-3-hydroxy-13-methyl-7-[9-(1,1,1,2,2-pentafluoropentan-3-ylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 89029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).