[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C25H40O10S — CID 12016139

IUPAC[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H]3[C@@](C)(CC[C@H](OS(C)(=O)=O)[C@@]3(O)CO)C[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C25H40O10S/c1-13-17(33-14(2)27)10-16-21(29)22-24(6,11-18(34-15(3)28)20(13)23(16,4)5)9-8-19(25(22,30)12-26)35-36(7,31)32/h16-19,21-22,26,29-30H,8-12H2,1-7H3/t16-,17-,18-,19-,21+,22-,24-,25-/m0/s1
InChIKeyJJMKBNSGFAESKE-FJXVVUKBSA-N
MW532.65 g/mol
LogP1.46
Rot. Bonds5

About [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 12016139) has the molecular formula C25H40O10S and a molecular weight of 532.65 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID12016139
Molecular FormulaC25H40O10S
Molecular Weight532.65 g/mol
Exact Mass532.23
IUPAC Name[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H]3[C@@](C)(CC[C@H](OS(C)(=O)=O)[C@@]3(O)CO)C[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C25H40O10S/c1-13-17(33-14(2)27)10-16-21(29)22-24(6,11-18(34-15(3)28)20(13)23(16,4)5)9-8-19(25(22,30)12-26)35-36(7,31)32/h16-19,21-22,26,29-30H,8-12H2,1-7H3/t16-,17-,18-,19-,21+,22-,24-,25-/m0/s1
InChIKeyJJMKBNSGFAESKE-FJXVVUKBSA-N
XLogP1.46
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate 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

[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
CID 12016140
[(1R,2R,3S,5S,8S,10S,13S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 139031018
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate
CID 24741892
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate
CID 163194140
(5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl)methyl acetate
CID 78385523
[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 101225012
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200
[(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
(2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(methylamino)-3-phenylpropanoate
CID 85407801

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 12016139) is [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H]3[C@@](C)(CC[C@H](OS(C)(=O)=O)[C@@]3(O)CO)C[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is JJMKBNSGFAESKE-FJXVVUKBSA-N. The full InChI is InChI=1S/C25H40O10S/c1-13-17(33-14(2)27)10-16-21(29)22-24(6,11-18(34-15(3)28)20(13)23(16,4)5)9-8-19(25(22,30)12-26)35-36(7,31)32/h16-19,21-22,26,29-30H,8-12H2,1-7H3/t16-,17-,18-,19-,21+,22-,24-,25-/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 532.65 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 12016139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).