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

C31H37NO5S — CID 155538107

IUPAC[(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCO/C(CC1=CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37NO5S/c1-5-36-30(32-38(34,35)25-11-6-20(2)7-12-25)19-23-9-15-29-28-13-8-22-18-24(37-21(3)33)10-14-26(22)27(28)16-17-31(23,29)4/h6-7,9-12,14,18,27-29H,5,8,13,15-17,19H2,1-4H3/b32-30+/t27-,28-,29+,31-/m1/s1
InChIKeyOYIHVIBBCJENGQ-DLUGTPKKSA-N
MW535.71 g/mol
LogP6.53
Rot. Bonds6

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

[(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155538107) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID155538107
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Name[(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCO/C(CC1=CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37NO5S/c1-5-36-30(32-38(34,35)25-11-6-20(2)7-12-25)19-23-9-15-29-28-13-8-22-18-24(37-21(3)33)10-14-26(22)27(28)16-17-31(23,29)4/h6-7,9-12,14,18,27-29H,5,8,13,15-17,19H2,1-4H3/b32-30+/t27-,28-,29+,31-/m1/s1
InChIKeyOYIHVIBBCJENGQ-DLUGTPKKSA-N
XLogP6.53
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
propan-2-yl (1E)-2-[(8R,9S,13S,14S,17R)-3,17-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
CID 155536151
[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54610799
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(13S,17R)-17-hydroxy-13-methyl-17-[(E)-2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59757736
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 155538107) is [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate is CCO/C(CC1=CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C)=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OYIHVIBBCJENGQ-DLUGTPKKSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-5-36-30(32-38(34,35)25-11-6-20(2)7-12-25)19-23-9-15-29-28-13-8-22-18-24(37-21(3)33)10-14-26(22)27(28)16-17-31(23,29)4/h6-7,9-12,14,18,27-29H,5,8,13,15-17,19H2,1-4H3/b32-30+/t27-,28-,29+,31-/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 535.71 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155538107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).