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

C26H38O4S — CID 142207107

IUPACS-[(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
SMILESCO[C@@]1(CCC=O)CCCC2C3C(SC(C)=O)CC4=CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C26H38O4S/c1-17(28)31-22-16-18-15-19(29)8-12-24(18,2)20-9-13-25(3)21(23(20)22)7-5-10-26(25,30-4)11-6-14-27/h14-15,20-23H,5-13,16H2,1-4H3/t20?,21?,22?,23?,24?,25?,26-/m1/s1
InChIKeyPSZPTGLAIUEPOG-TWAMXSMVSA-N
MW446.65 g/mol
LogP5.53
Rot. Bonds5

About 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

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 (PubChem CID 142207107) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID142207107
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC NameS-[(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
SMILESCO[C@@]1(CCC=O)CCCC2C3C(SC(C)=O)CC4=CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C26H38O4S/c1-17(28)31-22-16-18-15-19(29)8-12-24(18,2)20-9-13-25(3)21(23(20)22)7-5-10-26(25,30-4)11-6-14-27/h14-15,20-23H,5-13,16H2,1-4H3/t20?,21?,22?,23?,24?,25?,26-/m1/s1
InChIKeyPSZPTGLAIUEPOG-TWAMXSMVSA-N
XLogP5.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-(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,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
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
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
[2-[(8S,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]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate
CID 57181148
[2-[(7R,8S,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]-2-oxoethyl] propanoate
CID 16657483
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-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate
CID 142467813
3-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88695623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]1(CCC=O)CCCC2C3C(SC(C)=O)CC4=CC(=O)CCC4(C)C3CCC21C.
What is the InChIKey of 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?
The InChIKey is PSZPTGLAIUEPOG-TWAMXSMVSA-N. The full InChI is InChI=1S/C26H38O4S/c1-17(28)31-22-16-18-15-19(29)8-12-24(18,2)20-9-13-25(3)21(23(20)22)7-5-10-26(25,30-4)11-6-14-27/h14-15,20-23H,5-13,16H2,1-4H3/t20?,21?,22?,23?,24?,25?,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.65 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142207107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).