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

C26H43F3O4SSi — CID 11387091

IUPAC[(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]32)C1
InChIInChI=1S/C26H43F3O4SSi/c1-23(2,3)35(6,7)33-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(25(20,5)15-13-21(19)24)32-34(30,31)26(27,28)29/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19+,20+,21+,24+,25+/m1/s1
InChIKeyCFGPPGSUIQPMHK-XOYJEQECSA-N
MW536.77 g/mol
LogP7.78
Rot. Bonds4

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

[(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 11387091) has the molecular formula C26H43F3O4SSi and a molecular weight of 536.77 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID11387091
Molecular FormulaC26H43F3O4SSi
Molecular Weight536.77 g/mol
Exact Mass536.26
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]32)C1
InChIInChI=1S/C26H43F3O4SSi/c1-23(2,3)35(6,7)33-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(25(20,5)15-13-21(19)24)32-34(30,31)26(27,28)29/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19+,20+,21+,24+,25+/m1/s1
InChIKeyCFGPPGSUIQPMHK-XOYJEQECSA-N
XLogP7.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 57.78
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 [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(4aS,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 92003609
[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate
CID 122378289
[(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate
CID 146020457
[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate
CID 11292907
[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 22853861
[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate
CID 88584409
[(3S,8R,9S,10S,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89203740
(3beta,5alpha,8alpha,9beta,10alpha,13alpha,14beta)-3-(Methoxymethoxy)-androst-16-en-16-ol 16-(1,1,1-trifluoromethanesulfonate)
CID 90350290
[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
CID 90350337
1,1,1-Trifluoromethanesulfonic acid (3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(Methoxymethoxy)-7a-methyl-2,3,4,4a,5,6,6a,7,7a,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl ester
CID 90397202
1,1,1-Trifluoromethanesulfonic acid (3S,4aR,6aR,7aS,10aR,11aR,11bR)-7a,11b-Dimethyl-3-(Methoxymethoxy)-2,3,4,4a,5,6,6a,7,7a,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl ester
CID 90397222
1,1,1-Trifluoromethanesulfonic acid (3aS,5aR,6aR,8S,10aS,11aR,11bS)-8-(methoxymethoxy)-3a-methyl-3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b tetradecahydro-1H-cyclopent[a]anthracen-3-yl ester
CID 90450965

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 11387091) is [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]32)C1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is CFGPPGSUIQPMHK-XOYJEQECSA-N. The full InChI is InChI=1S/C26H43F3O4SSi/c1-23(2,3)35(6,7)33-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(25(20,5)15-13-21(19)24)32-34(30,31)26(27,28)29/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19+,20+,21+,24+,25+/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 536.77 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11387091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).