(3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H39F3O2 — CID 171929971

About (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 171929971) has the molecular formula C26H39F3O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 171929971
• Molecular Formula: C26H39F3O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.29
• IUPAC Name: (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](/C=C/[C@@H](O)C(F)(F)F)C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CCC4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H39F3O2/c1-16(5-10-22(30)26(27,28)29)19-8-9-20-18-7-6-17-15-23(2,31)13-14-24(17,3)21(18)11-12-25(19,20)4/h5-6,10,16,18-22,30-31H,7-9,11-15H2,1-4H3/b10-5+/t16-,18+,19?,20+,21+,22-,23+,24?,25-/m1/s1
• InChIKey: DZYBKFGQUGSLGG-QIJWIHLOSA-N
• XLogP: 6.43
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.43
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,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 171929971) is (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-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,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](/C=C/[C@@H](O)C(F)(F)F)C1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CCC4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is DZYBKFGQUGSLGG-QIJWIHLOSA-N. The full InChI is InChI=1S/C26H39F3O2/c1-16(5-10-22(30)26(27,28)29)19-8-9-20-18-7-6-17-15-23(2,31)13-14-24(17,3)21(18)11-12-25(19,20)4/h5-6,10,16,18-22,30-31H,7-9,11-15H2,1-4H3/b10-5+/t16-,18+,19?,20+,21+,22-,23+,24?,25-/m1/s1.

What are the key properties of (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 440.59 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 171929971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).