(7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane

C35H55F5O2S — CID 143178590

About (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane

(7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane (PubChem CID 143178590) has the molecular formula C35H55F5O2S and a molecular weight of 634.88 g/mol. Its IUPAC name is (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane.

Molecular Properties

• Compound Name: (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane
• PubChem CID: 143178590
• Molecular Formula: C35H55F5O2S
• Molecular Weight: 634.88 g/mol
• Exact Mass: 634.38
• IUPAC Name: (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane
• SMILES: CC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.CCCCCCCCCCCSCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C19H26O2.C16H29F5S/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21;1-2-3-4-5-6-7-8-9-10-13-22-14-11-12-15(17,18)16(19,20)21/h3-4,10-11,15-18,20-21H,5-9H2,1-2H3;2-14H2,1H3/t11?,15?,16?,17-,18?,19-;/m0./s1
• InChIKey: MFVQIPWXRBPSOQ-FUNAPBDOSA-N
• XLogP: 11.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.88
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane?

The IUPAC name of (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane (CID 143178590) is (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane.

What is the SMILES notation for (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane?

The canonical SMILES for (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane is CC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.CCCCCCCCCCCSCCCC(F)(F)C(F)(F)F.

What is the InChIKey of (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane?

The InChIKey is MFVQIPWXRBPSOQ-FUNAPBDOSA-N. The full InChI is InChI=1S/C19H26O2.C16H29F5S/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21;1-2-3-4-5-6-7-8-9-10-13-22-14-11-12-15(17,18)16(19,20)21/h3-4,10-11,15-18,20-21H,5-9H2,1-2H3;2-14H2,1H3/t11?,15?,16?,17-,18?,19-;/m0./s1.

What are the key properties of (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane?

(7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane has a molecular weight of 634.88 g/mol, XLogP of 11.08, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane is sourced from PubChem (CID 143178590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).