(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H42F2O2 — CID 149441269

About (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 149441269) has the molecular formula C26H42F2O2 and a molecular weight of 424.62 g/mol. Its IUPAC name is (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 149441269
• Molecular Formula: C26H42F2O2
• Molecular Weight: 424.62 g/mol
• Exact Mass: 424.32
• IUPAC Name: (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(O)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C26H42F2O2/c1-16(14-26(27,28)17(2)29)20-8-9-21-19-7-6-18-15-23(3,30)12-13-24(18,4)22(19)10-11-25(20,21)5/h6,16-17,19-22,29-30H,7-15H2,1-5H3/t16-,17?,19+,20-,21+,22?,23+,24+,25-/m1/s1
• InChIKey: YVUKCHNHLUEZRN-JQRRLBFQSA-N
• XLogP: 6.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 149441269) is (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(O)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is YVUKCHNHLUEZRN-JQRRLBFQSA-N. The full InChI is InChI=1S/C26H42F2O2/c1-16(14-26(27,28)17(2)29)20-8-9-21-19-7-6-18-15-23(3,30)12-13-24(18,4)22(19)10-11-25(20,21)5/h6,16-17,19-22,29-30H,7-15H2,1-5H3/t16-,17?,19+,20-,21+,22?,23+,24+,25-/m1/s1.

What are the key properties of (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 424.62 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 149441269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).