acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid

C47H57NO13 — CID 143670503

IUPACacetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
SMILESCC(=O)O.CC(=O)OC1C(=O)[C@]2(C)C(C(OC(=O)c3ccccc3)C3(O)CCC(C)=C1C3(C)C)[C@H]1CO[C@H]1C[C@H]2O.NC(=O)c1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C29H36O8.C9H10O2.C7H7NO.C2H4O2/c1-15-11-12-29(34)25(37-26(33)17-9-7-6-8-10-17)22-18-14-35-19(18)13-20(31)28(22,5)24(32)23(36-16(2)30)21(15)27(29,3)4;10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h6-10,18-20,22-23,25,31,34H,11-14H2,1-5H3;1-5H,6-7H2,(H,10,11);1-5H,(H2,8,9);1H3,(H,3,4)/t18-,19-,20+,22?,23?,25?,28-,29?;;;/m0.../s1
InChIKeyOVECXPRSPROUIO-QSSYKTCASA-N
MW843.97 g/mol
LogP5.58
Rot. Bonds7

About acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid

acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid (PubChem CID 143670503) has the molecular formula C47H57NO13 and a molecular weight of 843.97 g/mol. Its IUPAC name is acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid.

Molecular Properties

Compound Nameacetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
PubChem CID143670503
Molecular FormulaC47H57NO13
Molecular Weight843.97 g/mol
Exact Mass843.38
IUPAC Nameacetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
SMILESCC(=O)O.CC(=O)OC1C(=O)[C@]2(C)C(C(OC(=O)c3ccccc3)C3(O)CCC(C)=C1C3(C)C)[C@H]1CO[C@H]1C[C@H]2O.NC(=O)c1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C29H36O8.C9H10O2.C7H7NO.C2H4O2/c1-15-11-12-29(34)25(37-26(33)17-9-7-6-8-10-17)22-18-14-35-19(18)13-20(31)28(22,5)24(32)23(36-16(2)30)21(15)27(29,3)4;10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h6-10,18-20,22-23,25,31,34H,11-14H2,1-5H3;1-5H,6-7H2,(H,10,11);1-5H,(H2,8,9);1H3,(H,3,4)/t18-,19-,20+,22?,23?,25?,28-,29?;;;/m0.../s1
InChIKeyOVECXPRSPROUIO-QSSYKTCASA-N
XLogP5.58
TPSA237.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.97
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid with MolForge

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Related Compounds

[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535
acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid
CID 145054732
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 148720428
[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 19000751
[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 144532166
(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
CID 123437025
[(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
CID 143634555
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70950294
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 71267414

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid?
The IUPAC name of acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid (CID 143670503) is acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid.
What is the SMILES notation for acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid?
The canonical SMILES for acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid is CC(=O)O.CC(=O)OC1C(=O)[C@]2(C)C(C(OC(=O)c3ccccc3)C3(O)CCC(C)=C1C3(C)C)[C@H]1CO[C@H]1C[C@H]2O.NC(=O)c1ccccc1.O=C(O)CCc1ccccc1.
What is the InChIKey of acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid?
The InChIKey is OVECXPRSPROUIO-QSSYKTCASA-N. The full InChI is InChI=1S/C29H36O8.C9H10O2.C7H7NO.C2H4O2/c1-15-11-12-29(34)25(37-26(33)17-9-7-6-8-10-17)22-18-14-35-19(18)13-20(31)28(22,5)24(32)23(36-16(2)30)21(15)27(29,3)4;10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h6-10,18-20,22-23,25,31,34H,11-14H2,1-5H3;1-5H,6-7H2,(H,10,11);1-5H,(H2,8,9);1H3,(H,3,4)/t18-,19-,20+,22?,23?,25?,28-,29?;;;/m0.../s1.
What are the key properties of acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid?
acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid has a molecular weight of 843.97 g/mol, XLogP of 5.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid is sourced from PubChem (CID 143670503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).