[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate

C51H67F6NO10Si — CID 102457499

IUPAC[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate
SMILESCCO[Si](CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)c5ccc(C(=O)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc(C(=O)C(F)(F)F)cc3)[C@]12C)(OCC)OCC
InChIInChI=1S/C51H67F6NO10Si/c1-7-64-69(65-8-2,66-9-3)28-10-27-58-43(59)24-11-31(4)39-22-23-40-38-21-20-36-29-37(67-46(62)34-16-12-32(13-17-34)44(60)50(52,53)54)25-26-48(36,5)41(38)30-42(49(39,40)6)68-47(63)35-18-14-33(15-19-35)45(61)51(55,56)57/h12-19,31,36-42H,7-11,20-30H2,1-6H3,(H,58,59)/t31-,36?,37-,38+,39-,40+,41+,42+,48+,49-/m1/s1
InChIKeyPNCRUIJQOGZOGI-MHMSBIABSA-N
MW996.17 g/mol
LogP11.17
Rot. Bonds20

About [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate

[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate (PubChem CID 102457499) has the molecular formula C51H67F6NO10Si and a molecular weight of 996.17 g/mol. Its IUPAC name is [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate.

Molecular Properties

Compound Name[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate
PubChem CID102457499
Molecular FormulaC51H67F6NO10Si
Molecular Weight996.17 g/mol
Exact Mass995.44
IUPAC Name[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate
SMILESCCO[Si](CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)c5ccc(C(=O)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc(C(=O)C(F)(F)F)cc3)[C@]12C)(OCC)OCC
InChIInChI=1S/C51H67F6NO10Si/c1-7-64-69(65-8-2,66-9-3)28-10-27-58-43(59)24-11-31(4)39-22-23-40-38-21-20-36-29-37(67-46(62)34-16-12-32(13-17-34)44(60)50(52,53)54)25-26-48(36,5)41(38)30-42(49(39,40)6)68-47(63)35-18-14-33(15-19-35)45(61)51(55,56)57/h12-19,31,36-42H,7-11,20-30H2,1-6H3,(H,58,59)/t31-,36?,37-,38+,39-,40+,41+,42+,48+,49-/m1/s1
InChIKeyPNCRUIJQOGZOGI-MHMSBIABSA-N
XLogP11.17
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.17
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?
The IUPAC name of [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate (CID 102457499) is [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate.
What is the SMILES notation for [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?
The canonical SMILES for [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate is CCO[Si](CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)c5ccc(C(=O)C(F)(F)F)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc(C(=O)C(F)(F)F)cc3)[C@]12C)(OCC)OCC.
What is the InChIKey of [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?
The InChIKey is PNCRUIJQOGZOGI-MHMSBIABSA-N. The full InChI is InChI=1S/C51H67F6NO10Si/c1-7-64-69(65-8-2,66-9-3)28-10-27-58-43(59)24-11-31(4)39-22-23-40-38-21-20-36-29-37(67-46(62)34-16-12-32(13-17-34)44(60)50(52,53)54)25-26-48(36,5)41(38)30-42(49(39,40)6)68-47(63)35-18-14-33(15-19-35)45(61)51(55,56)57/h12-19,31,36-42H,7-11,20-30H2,1-6H3,(H,58,59)/t31-,36?,37-,38+,39-,40+,41+,42+,48+,49-/m1/s1.
What are the key properties of [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate?
[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate has a molecular weight of 996.17 g/mol, XLogP of 11.17, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(3-triethoxysilylpropylamino)pentan-2-yl]-12-[4-(2,2,2-trifluoroacetyl)benzoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,2,2-trifluoroacetyl)benzoate is sourced from PubChem (CID 102457499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).