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

C24H34O4S — CID 132580899

IUPACS-[(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
SMILESCC(=O)S[C@@H]1CC2=C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C24H34O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,16-19,21,26H,4-11,13H2,1-3H3/t16-,17-,18-,19+,21+,22-,23-,24-/m0/s1
InChIKeyABOPDLNHHNJQJS-LXLRAZHKSA-N
MW418.60 g/mol
LogP4.64
Rot. Bonds1

About 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

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 (PubChem CID 132580899) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID132580899
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC NameS-[(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
SMILESCC(=O)S[C@@H]1CC2=C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C24H34O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,16-19,21,26H,4-11,13H2,1-3H3/t16-,17-,18-,19+,21+,22-,23-,24-/m0/s1
InChIKeyABOPDLNHHNJQJS-LXLRAZHKSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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-[(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
(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91596773
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
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
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 102195070
(3R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)S[C@@H]1CC2=C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12.
What is the InChIKey of 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?
The InChIKey is ABOPDLNHHNJQJS-LXLRAZHKSA-N. The full InChI is InChI=1S/C24H34O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,16-19,21,26H,4-11,13H2,1-3H3/t16-,17-,18-,19+,21+,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.60 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132580899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).