S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate

C25H36O3S — CID 142810064

IUPACS-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate
SMILESCC(=O)SC1CC2=CCCCC2(C)C2CCC3(C)C(CC[C@@]34CCC(=O)CO4)C12
InChIInChI=1S/C25H36O3S/c1-16(26)29-21-14-17-6-4-5-10-23(17,2)19-8-11-24(3)20(22(19)21)9-13-25(24)12-7-18(27)15-28-25/h6,19-22H,4-5,7-15H2,1-3H3/t19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyWGVRJFRZIZYFSH-JIDABFMYSA-N
MW416.63 g/mol
LogP5.72
Rot. Bonds1

About S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate

S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate (PubChem CID 142810064) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate.

Molecular Properties

Compound NameS-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate
PubChem CID142810064
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC NameS-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate
SMILESCC(=O)SC1CC2=CCCCC2(C)C2CCC3(C)C(CC[C@@]34CCC(=O)CO4)C12
InChIInChI=1S/C25H36O3S/c1-16(26)29-21-14-17-6-4-5-10-23(17,2)19-8-11-24(3)20(22(19)21)9-13-25(24)12-7-18(27)15-28-25/h6,19-22H,4-5,7-15H2,1-3H3/t19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyWGVRJFRZIZYFSH-JIDABFMYSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate with MolForge

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Related Compounds

S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
S-[(3S,7R,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 132580899
S-[(2R,7R,8R,9S,10R,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 78426519
S-[(13R,14S)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90878891
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate
CID 14748916
S-[(1R,5R)-1-methoxy-10a,12a-dimethyl-8-oxo-1-(3-oxopropyl)-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-5-yl] ethanethioate
CID 142207107
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
potassium;S-[(7R,8S,9R,10R,13S,17S)-17-[(2R)-2-ethyl-4-hydroxy-3,6-dioxooxan-2-yl]-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate;hydride
CID 173451519
[(7R,8R,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12832212
(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
CID 141161315
S-[(2S,5'R,7'S,11'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-18'-yl] ethanethioate
CID 137325787

Frequently Asked Questions

What is the IUPAC name of S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate?
The IUPAC name of S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate (CID 142810064) is S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate.
What is the SMILES notation for S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate?
The canonical SMILES for S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate is CC(=O)SC1CC2=CCCCC2(C)C2CCC3(C)C(CC[C@@]34CCC(=O)CO4)C12.
What is the InChIKey of S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate?
The InChIKey is WGVRJFRZIZYFSH-JIDABFMYSA-N. The full InChI is InChI=1S/C25H36O3S/c1-16(26)29-21-14-17-6-4-5-10-23(17,2)19-8-11-24(3)20(22(19)21)9-13-25(24)12-7-18(27)15-28-25/h6,19-22H,4-5,7-15H2,1-3H3/t19?,20?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate?
S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate has a molecular weight of 416.63 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(7R,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-7-yl] ethanethioate is sourced from PubChem (CID 142810064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).