ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate

C36H43NO5S — CID 155547966

IUPACethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
SMILESCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H43NO5S/c1-4-41-34(37-43(39,40)29-14-10-25(2)11-15-29)23-36(38)21-19-33-32-16-12-27-22-28(42-24-26-8-6-5-7-9-26)13-17-30(27)31(32)18-20-35(33,36)3/h5-11,13-15,17,22,31-33,38H,4,12,16,18-21,23-24H2,1-3H3/b37-34+/t31-,32-,33+,35+,36-/m1/s1
InChIKeyXMEXATZBZPAZFR-OZKXJHTKSA-N
MW601.81 g/mol
LogP7.38
Rot. Bonds8

About ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate

ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate (PubChem CID 155547966) has the molecular formula C36H43NO5S and a molecular weight of 601.81 g/mol. Its IUPAC name is ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate.

Molecular Properties

Compound Nameethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
PubChem CID155547966
Molecular FormulaC36H43NO5S
Molecular Weight601.81 g/mol
Exact Mass601.29
IUPAC Nameethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
SMILESCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H43NO5S/c1-4-41-34(37-43(39,40)29-14-10-25(2)11-15-29)23-36(38)21-19-33-32-16-12-27-22-28(42-24-26-8-6-5-7-9-26)13-17-30(27)31(32)18-20-35(33,36)3/h5-11,13-15,17,22,31-33,38H,4,12,16,18-21,23-24H2,1-3H3/b37-34+/t31-,32-,33+,35+,36-/m1/s1
InChIKeyXMEXATZBZPAZFR-OZKXJHTKSA-N
XLogP7.38
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.81
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The IUPAC name of ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate (CID 155547966) is ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate.
What is the SMILES notation for ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The canonical SMILES for ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate is CCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
The InChIKey is XMEXATZBZPAZFR-OZKXJHTKSA-N. The full InChI is InChI=1S/C36H43NO5S/c1-4-41-34(37-43(39,40)29-14-10-25(2)11-15-29)23-36(38)21-19-33-32-16-12-27-22-28(42-24-26-8-6-5-7-9-26)13-17-30(27)31(32)18-20-35(33,36)3/h5-11,13-15,17,22,31-33,38H,4,12,16,18-21,23-24H2,1-3H3/b37-34+/t31-,32-,33+,35+,36-/m1/s1.
What are the key properties of ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate?
ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate has a molecular weight of 601.81 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate is sourced from PubChem (CID 155547966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).