[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate

C34H40O12 — CID 123751360

IUPAC[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate
SMILESCC(=O)O/C1=C2\C(C)C(OC(=O)CO)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC4C(C)C43C1=O)C2(C)C
InChIInChI=1S/C34H40O12/c1-16-22(44-24(38)14-35)13-33(41)29(45-30(40)20-10-8-7-9-11-20)27-32(46-19(4)37)15-42-23(32)12-21-17(2)34(21,27)28(39)26(43-18(3)36)25(16)31(33,5)6/h7-11,16-17,21-23,27,29,35,41H,12-15H2,1-6H3/b26-25+
InChIKeyVPDILPAMZNJEND-OCEACIFDSA-N
MW640.68 g/mol
LogP2.29
Rot. Bonds6

About [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate

[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate (PubChem CID 123751360) has the molecular formula C34H40O12 and a molecular weight of 640.68 g/mol. Its IUPAC name is [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate
PubChem CID123751360
Molecular FormulaC34H40O12
Molecular Weight640.68 g/mol
Exact Mass640.25
IUPAC Name[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate
SMILESCC(=O)O/C1=C2\C(C)C(OC(=O)CO)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC4C(C)C43C1=O)C2(C)C
InChIInChI=1S/C34H40O12/c1-16-22(44-24(38)14-35)13-33(41)29(45-30(40)20-10-8-7-9-11-20)27-32(46-19(4)37)15-42-23(32)12-21-17(2)34(21,27)28(39)26(43-18(3)36)25(16)31(33,5)6/h7-11,16-17,21-23,27,29,35,41H,12-15H2,1-6H3/b26-25+
InChIKeyVPDILPAMZNJEND-OCEACIFDSA-N
XLogP2.29
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate 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

[(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91236624
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 90813965
[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54475767
[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91459757
[(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91267149
[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54539318
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91300994
[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91136823
[(1S,2S,3R,4S,7R,9S,10S,12E,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123199873
[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123388004
[(1S,2S,4S,9S,10S,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91190575
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242

Frequently Asked Questions

What is the IUPAC name of [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate?
The IUPAC name of [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate (CID 123751360) is [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate?
The canonical SMILES for [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate is CC(=O)O/C1=C2\C(C)C(OC(=O)CO)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC4C(C)C43C1=O)C2(C)C.
What is the InChIKey of [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate?
The InChIKey is VPDILPAMZNJEND-OCEACIFDSA-N. The full InChI is InChI=1S/C34H40O12/c1-16-22(44-24(38)14-35)13-33(41)29(45-30(40)20-10-8-7-9-11-20)27-32(46-19(4)37)15-42-23(32)12-21-17(2)34(21,27)28(39)26(43-18(3)36)25(16)31(33,5)6/h7-11,16-17,21-23,27,29,35,41H,12-15H2,1-6H3/b26-25+.
What are the key properties of [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate?
[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate has a molecular weight of 640.68 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate is sourced from PubChem (CID 123751360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).