5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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

C32H55F3O2Si — CID 58326185

IUPAC5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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
SMILESCC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](C)CCC4(C)C3CCC12C
InChIInChI=1S/C32H55F3O2Si/c1-20-14-16-31(7)25-15-17-30(6)23(21(2)10-13-28(36)32(33,34)35)11-12-24(30)22(25)19-27(26(31)18-20)37-38(8,9)29(3,4)5/h20-27H,10-19H2,1-9H3/t20-,21?,22?,23?,24?,25?,26+,27+,30?,31?/m1/s1
InChIKeyULUNAKKVMSHIGP-LXDPHJCUSA-N
MW556.87 g/mol
LogP9.83
Rot. Bonds6

About 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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

5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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 (PubChem CID 58326185) has the molecular formula C32H55F3O2Si and a molecular weight of 556.87 g/mol. Its IUPAC name is 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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.

Molecular Properties

Compound Name5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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
PubChem CID58326185
Molecular FormulaC32H55F3O2Si
Molecular Weight556.87 g/mol
Exact Mass556.39
IUPAC Name5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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
SMILESCC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](C)CCC4(C)C3CCC12C
InChIInChI=1S/C32H55F3O2Si/c1-20-14-16-31(7)25-15-17-30(6)23(21(2)10-13-28(36)32(33,34)35)11-12-24(30)22(25)19-27(26(31)18-20)37-38(8,9)29(3,4)5/h20-27H,10-19H2,1-9H3/t20-,21?,22?,23?,24?,25?,26+,27+,30?,31?/m1/s1
InChIKeyULUNAKKVMSHIGP-LXDPHJCUSA-N
XLogP9.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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?
The IUPAC name of 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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 (CID 58326185) is 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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.
What is the SMILES notation for 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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?
The canonical SMILES for 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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 is CC(CCC(=O)C(F)(F)F)C1CCC2C3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](C)CCC4(C)C3CCC12C.
What is the InChIKey of 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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?
The InChIKey is ULUNAKKVMSHIGP-LXDPHJCUSA-N. The full InChI is InChI=1S/C32H55F3O2Si/c1-20-14-16-31(7)25-15-17-30(6)23(21(2)10-13-28(36)32(33,34)35)11-12-24(30)22(25)19-27(26(31)18-20)37-38(8,9)29(3,4)5/h20-27H,10-19H2,1-9H3/t20-,21?,22?,23?,24?,25?,26+,27+,30?,31?/m1/s1.
What are the key properties of 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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?
5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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 has a molecular weight of 556.87 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-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 is sourced from PubChem (CID 58326185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).