S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

C32H46O7S — CID 14160316

IUPACS-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
SMILESCSC(=O)C(O)C12OC(C(C)C3CCC4C5C(O)CC6=CC(=O)C=CC6(C)C5CCC34C)CC(C)(O1)C(C)(C)O2
InChIInChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3
InChIKeyIEAFGRSTVJUPIC-UHFFFAOYSA-N
MW574.78 g/mol
LogP4.79
Rot. Bonds4

About S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate (PubChem CID 14160316) has the molecular formula C32H46O7S and a molecular weight of 574.78 g/mol. Its IUPAC name is S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
PubChem CID14160316
Molecular FormulaC32H46O7S
Molecular Weight574.78 g/mol
Exact Mass574.30
IUPAC NameS-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
SMILESCSC(=O)C(O)C12OC(C(C)C3CCC4C5C(O)CC6=CC(=O)C=CC6(C)C5CCC34C)CC(C)(O1)C(C)(C)O2
InChIInChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3
InChIKeyIEAFGRSTVJUPIC-UHFFFAOYSA-N
XLogP4.79
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.78
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate with MolForge

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Related Compounds

S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 162967297
S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 50990221
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one
CID 102271422
[7-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 14160318
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163027998
[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162974745
(2S)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162881857
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
[10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
CID 163018131
(8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69132291
5-[[(7R,8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
CID 91148155

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?
The IUPAC name of S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate (CID 14160316) is S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate.
What is the SMILES notation for S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?
The canonical SMILES for S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate is CSC(=O)C(O)C12OC(C(C)C3CCC4C5C(O)CC6=CC(=O)C=CC6(C)C5CCC34C)CC(C)(O1)C(C)(C)O2.
What is the InChIKey of S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?
The InChIKey is IEAFGRSTVJUPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3.
What are the key properties of S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate?
S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate has a molecular weight of 574.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate is sourced from PubChem (CID 14160316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).