[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C38H40O9 — CID 10875969

IUPAC[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1C2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)CC[C@@H]1OC(=O)/C=C/c1ccccc1)C3(C)C
InChIInChI=1S/C38H40O9/c1-22-27(40)21-38(44)34(47-35(43)26-15-11-8-12-16-26)31-23(2)28(46-29(41)18-17-25-13-9-7-10-14-25)19-20-37(31,6)33(42)32(45-24(3)39)30(22)36(38,4)5/h7-18,28,31-32,34,44H,2,19-21H2,1,3-6H3/b18-17+/t28-,31?,32+,34-,37+,38+/m0/s1
InChIKeyUTMATWCNXAZOHH-JFPMTGRRSA-N
MW640.73 g/mol
LogP5.37
Rot. Bonds6

About [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 10875969) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID10875969
Molecular FormulaC38H40O9
Molecular Weight640.73 g/mol
Exact Mass640.27
IUPAC Name[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1C2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)CC[C@@H]1OC(=O)/C=C/c1ccccc1)C3(C)C
InChIInChI=1S/C38H40O9/c1-22-27(40)21-38(44)34(47-35(43)26-15-11-8-12-16-26)31-23(2)28(46-29(41)18-17-25-13-9-7-10-14-25)19-20-37(31,6)33(42)32(45-24(3)39)30(22)36(38,4)5/h7-18,28,31-32,34,44H,2,19-21H2,1,3-6H3/b18-17+/t28-,31?,32+,34-,37+,38+/m0/s1
InChIKeyUTMATWCNXAZOHH-JFPMTGRRSA-N
XLogP5.37
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163096930
(10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 78384679
(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate
CID 162912355
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
[(1S,2R,3S,5S,8S,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162976157
[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
CID 44566208
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5318305
[(1R,2R,3R,5S,8R,9R,10S,11S)-2,9,10,13-tetraacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (Z)-3-phenylprop-2-enoate
CID 163054352
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 101049521
[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate
CID 10628733
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 10875969) is [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is C=C1C2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)CC[C@@H]1OC(=O)/C=C/c1ccccc1)C3(C)C.
What is the InChIKey of [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is UTMATWCNXAZOHH-JFPMTGRRSA-N. The full InChI is InChI=1S/C38H40O9/c1-22-27(40)21-38(44)34(47-35(43)26-15-11-8-12-16-26)31-23(2)28(46-29(41)18-17-25-13-9-7-10-14-25)19-20-37(31,6)33(42)32(45-24(3)39)30(22)36(38,4)5/h7-18,28,31-32,34,44H,2,19-21H2,1,3-6H3/b18-17+/t28-,31?,32+,34-,37+,38+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 640.73 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 10875969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).