5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

C63H107F9O6Si2 — CID 158858537

About 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 158858537) has the molecular formula C63H107F9O6Si2 and a molecular weight of 1187.70 g/mol. Its IUPAC name is 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

• Compound Name: 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
• PubChem CID: 158858537
• Molecular Formula: C63H107F9O6Si2
• Molecular Weight: 1187.70 g/mol
• Exact Mass: 1186.75
• IUPAC Name: 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
• SMILES: CC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C.CC(CCC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C37H67F3O3Si2.C26H40F6O3/c1-24(14-17-32(41)37(38,39)40)27-15-16-28-26-23-31(43-45(12,13)34(5,6)7)30-22-25(42-44(10,11)33(2,3)4)18-20-36(30,9)29(26)19-21-35(27,28)8;1-14(6-11-24(35,25(27,28)29)26(30,31)32)17-4-5-18-16-13-21(34)20-12-15(33)7-9-23(20,3)19(16)8-10-22(17,18)2/h24-31H,14-23H2,1-13H3;14-21,33-35H,4-13H2,1-3H3/t24?,25-,26?,27?,28?,29?,30+,31+,35?,36?;14?,15-,16?,17?,18?,19?,20+,21+,22?,23?/m11/s1
• InChIKey: JAJFGRBEUFXAGZ-VRJXEHOJSA-N
• XLogP: 17.83
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.70
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?

The IUPAC name of 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (CID 158858537) is 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.

What is the SMILES notation for 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?

The canonical SMILES for 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is CC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C.CC(CCC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CCC4(C)C3CCC12C.

What is the InChIKey of 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?

The InChIKey is JAJFGRBEUFXAGZ-VRJXEHOJSA-N. The full InChI is InChI=1S/C37H67F3O3Si2.C26H40F6O3/c1-24(14-17-32(41)37(38,39)40)27-15-16-28-26-23-31(43-45(12,13)34(5,6)7)30-22-25(42-44(10,11)33(2,3)4)18-20-36(30,9)29(26)19-21-35(27,28)8;1-14(6-11-24(35,25(27,28)29)26(30,31)32)17-4-5-18-16-13-21(34)20-12-15(33)7-9-23(20,3)19(16)8-10-22(17,18)2/h24-31H,14-23H2,1-13H3;14-21,33-35H,4-13H2,1-3H3/t24?,25-,26?,27?,28?,29?,30+,31+,35?,36?;14?,15-,16?,17?,18?,19?,20+,21+,22?,23?/m11/s1.

What are the key properties of 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?

5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 1187.70 g/mol, XLogP of 17.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one;(3R,5R,6S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 158858537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).