[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate

C36H54O7S2Si — CID 100962715

IUPAC[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
SMILESC=C(C)C[C@H](OC(=S)SC)C1=C(C)[C@@]2(O[Si](C)(C)C)[C@H](C=C3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)O1
InChIInChI=1S/C36H54O7S2Si/c1-20(2)16-29(41-33(44)45-8)32-21(3)36(43-46(9,10)11)31(42-32)19-28-26-13-12-24-17-25(39-22(4)37)14-15-34(24,6)27(26)18-30(35(28,36)7)40-23(5)38/h19,24-27,29-31H,1,12-18H2,2-11H3/t24-,25-,26+,27-,29-,30+,31-,34-,35+,36+/m0/s1
InChIKeyLVQUACOGNMQFFJ-FFAOXINESA-N
MW691.04 g/mol
LogP8.29
Rot. Bonds8

About [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate

[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate (PubChem CID 100962715) has the molecular formula C36H54O7S2Si and a molecular weight of 691.04 g/mol. Its IUPAC name is [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
PubChem CID100962715
Molecular FormulaC36H54O7S2Si
Molecular Weight691.04 g/mol
Exact Mass690.31
IUPAC Name[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
SMILESC=C(C)C[C@H](OC(=S)SC)C1=C(C)[C@@]2(O[Si](C)(C)C)[C@H](C=C3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)O1
InChIInChI=1S/C36H54O7S2Si/c1-20(2)16-29(41-33(44)45-8)32-21(3)36(43-46(9,10)11)31(42-32)19-28-26-13-12-24-17-25(39-22(4)37)14-15-34(24,6)27(26)18-30(35(28,36)7)40-23(5)38/h19,24-27,29-31H,1,12-18H2,2-11H3/t24-,25-,26+,27-,29-,30+,31-,34-,35+,36+/m0/s1
InChIKeyLVQUACOGNMQFFJ-FFAOXINESA-N
XLogP8.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.04
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate with MolForge

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Related Compounds

[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
CID 10897314
[(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate
CID 102038082
[(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate
CID 25192666
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353
[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 11248461
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 46830448
[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 101262413
[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
CID 11239423
[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
CID 15542425
[(3R,5R,8S,9R,10R,13S,17R)-10,13-dimethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125125299
[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 538486
[(8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22296132

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
The IUPAC name of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate (CID 100962715) is [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate.
What is the SMILES notation for [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
The canonical SMILES for [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate is C=C(C)C[C@H](OC(=S)SC)C1=C(C)[C@@]2(O[Si](C)(C)C)[C@H](C=C3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)O1.
What is the InChIKey of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
The InChIKey is LVQUACOGNMQFFJ-FFAOXINESA-N. The full InChI is InChI=1S/C36H54O7S2Si/c1-20(2)16-29(41-33(44)45-8)32-21(3)36(43-46(9,10)11)31(42-32)19-28-26-13-12-24-17-25(39-22(4)37)14-15-34(24,6)27(26)18-30(35(28,36)7)40-23(5)38/h19,24-27,29-31H,1,12-18H2,2-11H3/t24-,25-,26+,27-,29-,30+,31-,34-,35+,36+/m0/s1.
What are the key properties of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate has a molecular weight of 691.04 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate is sourced from PubChem (CID 100962715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).