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

C31H39NO6S — CID 155526842

IUPAC[(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39NO6S/c1-5-37-29(32-39(35,36)24-10-6-20(2)7-11-24)19-31(34)17-15-28-27-12-8-22-18-23(38-21(3)33)9-13-25(22)26(27)14-16-30(28,31)4/h6-7,9-11,13,18,26-28,34H,5,8,12,14-17,19H2,1-4H3/b32-29+/t26-,27-,28+,30+,31-/m1/s1
InChIKeyUYTCBHJFUFJKJF-QYPWMEDMSA-N
MW553.72 g/mol
LogP5.72
Rot. Bonds6

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

[(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155526842) has the molecular formula C31H39NO6S and a molecular weight of 553.72 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID155526842
Molecular FormulaC31H39NO6S
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC Name[(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39NO6S/c1-5-37-29(32-39(35,36)24-10-6-20(2)7-11-24)19-31(34)17-15-28-27-12-8-22-18-23(38-21(3)33)9-13-25(22)26(27)14-16-30(28,31)4/h6-7,9-11,13,18,26-28,34H,5,8,12,14-17,19H2,1-4H3/b32-29+/t26-,27-,28+,30+,31-/m1/s1
InChIKeyUYTCBHJFUFJKJF-QYPWMEDMSA-N
XLogP5.72
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 155526842) is [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UYTCBHJFUFJKJF-QYPWMEDMSA-N. The full InChI is InChI=1S/C31H39NO6S/c1-5-37-29(32-39(35,36)24-10-6-20(2)7-11-24)19-31(34)17-15-28-27-12-8-22-18-23(38-21(3)33)9-13-25(22)26(27)14-16-30(28,31)4/h6-7,9-11,13,18,26-28,34H,5,8,12,14-17,19H2,1-4H3/b32-29+/t26-,27-,28+,30+,31-/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 553.72 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155526842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).