[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

C29H49F3O4SSi — CID 24886166

IUPAC[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H49F3O4SSi/c1-24(2,3)38(9,10)36-22-15-18-26(6)19(25(22,4)5)13-16-27(7)20-11-12-23(28(20,8)17-14-21(26)27)35-37(33,34)29(30,31)32/h12,19-22H,11,13-18H2,1-10H3/t19-,20-,21+,22-,26-,27-,28+/m0/s1
InChIKeyBADPUZNXODYABA-ODNVXAONSA-N
MW578.85 g/mol
LogP8.81
Rot. Bonds4

About [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 24886166) has the molecular formula C29H49F3O4SSi and a molecular weight of 578.85 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID24886166
Molecular FormulaC29H49F3O4SSi
Molecular Weight578.85 g/mol
Exact Mass578.31
IUPAC Name[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H49F3O4SSi/c1-24(2,3)38(9,10)36-22-15-18-26(6)19(25(22,4)5)13-16-27(7)20-11-12-23(28(20,8)17-14-21(26)27)35-37(33,34)29(30,31)32/h12,19-22H,11,13-18H2,1-10H3/t19-,20-,21+,22-,26-,27-,28+/m0/s1
InChIKeyBADPUZNXODYABA-ODNVXAONSA-N
XLogP8.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 24886166) is [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is BADPUZNXODYABA-ODNVXAONSA-N. The full InChI is InChI=1S/C29H49F3O4SSi/c1-24(2,3)38(9,10)36-22-15-18-26(6)19(25(22,4)5)13-16-27(7)20-11-12-23(28(20,8)17-14-21(26)27)35-37(33,34)29(30,31)32/h12,19-22H,11,13-18H2,1-10H3/t19-,20-,21+,22-,26-,27-,28+/m0/s1.
What are the key properties of [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 578.85 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 24886166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).