[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C32H42O9S2 — CID 59035295

IUPAC[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESCC[C@]1(OC(C)=O)[C@H](O)C[C@H](C(=S)SC)[C@@]2(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C
InChIInChI=1S/C32H42O9S2/c1-8-31(41-17(3)33)21(35)14-19(28(42)43-7)30(6)24(31)26(40-27(38)18-12-10-9-11-13-18)32(39)15-20(34)16(2)22(29(32,4)5)23(36)25(30)37/h9-13,19-21,23-24,26,34-36,39H,8,14-15H2,1-7H3/t19-,20+,21-,23-,24+,26+,30-,31+,32-/m1/s1
InChIKeyDTBBGNKWOBSDDI-XOBUTSOSSA-N
MW634.81 g/mol
LogP3.40
Rot. Bonds5

About [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 59035295) has the molecular formula C32H42O9S2 and a molecular weight of 634.81 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID59035295
Molecular FormulaC32H42O9S2
Molecular Weight634.81 g/mol
Exact Mass634.23
IUPAC Name[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESCC[C@]1(OC(C)=O)[C@H](O)C[C@H](C(=S)SC)[C@@]2(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C
InChIInChI=1S/C32H42O9S2/c1-8-31(41-17(3)33)21(35)14-19(28(42)43-7)30(6)24(31)26(40-27(38)18-12-10-9-11-13-18)32(39)15-20(34)16(2)22(29(32,4)5)23(36)25(30)37/h9-13,19-21,23-24,26,34-36,39H,8,14-15H2,1-7H3/t19-,20+,21-,23-,24+,26+,30-,31+,32-/m1/s1
InChIKeyDTBBGNKWOBSDDI-XOBUTSOSSA-N
XLogP3.40
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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Related Compounds

[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 59041602
[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 59035292
actinium;iodomethane;methane;[(4S,10S)-1,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,9S,10S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-9-methylsulfanylcarbothioyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10R)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 160982448
[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 56968586
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tricosakis(yttrium)
CID 59245115
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58864561
[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;ethane
CID 160969450
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 59035295) is [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is CC[C@]1(OC(C)=O)[C@H](O)C[C@H](C(=S)SC)[C@@]2(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is DTBBGNKWOBSDDI-XOBUTSOSSA-N. The full InChI is InChI=1S/C32H42O9S2/c1-8-31(41-17(3)33)21(35)14-19(28(42)43-7)30(6)24(31)26(40-27(38)18-12-10-9-11-13-18)32(39)15-20(34)16(2)22(29(32,4)5)23(36)25(30)37/h9-13,19-21,23-24,26,34-36,39H,8,14-15H2,1-7H3/t19-,20+,21-,23-,24+,26+,30-,31+,32-/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 634.81 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 59035295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).