(8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C35H50ClF6NO2 — CID 88544108

About (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 88544108) has the molecular formula C35H50ClF6NO2 and a molecular weight of 666.23 g/mol. Its IUPAC name is (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 88544108
• Molecular Formula: C35H50ClF6NO2
• Molecular Weight: 666.23 g/mol
• Exact Mass: 665.34
• IUPAC Name: (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12C[C@H](F)C3c4ccc(O)c(Cl)c4CC(CCCCCN4CCC[C@H]4CCCCCC(F)(F)C(F)(F)F)[C@H]3C1CC[C@@]2(C)O
• InChI: InChI=1S/C35H50ClF6NO2/c1-32-21-27(37)30-24-13-14-28(44)31(36)25(24)20-22(29(30)26(32)15-17-33(32,2)45)10-5-4-8-18-43-19-9-12-23(43)11-6-3-7-16-34(38,39)35(40,41)42/h13-14,22-23,26-27,29-30,44-45H,3-12,15-21H2,1-2H3/t22?,23-,26?,27+,29+,30?,32+,33-/m1/s1
• InChIKey: CIIXGDKIDJZALD-SOPPKFFBSA-N
• XLogP: 10.00
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	10.00
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 (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 88544108) is (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](F)C3c4ccc(O)c(Cl)c4CC(CCCCCN4CCC[C@H]4CCCCCC(F)(F)C(F)(F)F)[C@H]3C1CC[C@@]2(C)O.

What is the InChIKey of (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is CIIXGDKIDJZALD-SOPPKFFBSA-N. The full InChI is InChI=1S/C35H50ClF6NO2/c1-32-21-27(37)30-24-13-14-28(44)31(36)25(24)20-22(29(30)26(32)15-17-33(32,2)45)10-5-4-8-18-43-19-9-12-23(43)11-6-3-7-16-34(38,39)35(40,41)42/h13-14,22-23,26-27,29-30,44-45H,3-12,15-21H2,1-2H3/t22?,23-,26?,27+,29+,30?,32+,33-/m1/s1.

What are the key properties of (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 666.23 g/mol, XLogP of 10.00, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,13S,17R)-4-chloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 88544108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).