[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate

C31H34O9 — CID 89089553

IUPAC[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](O)C[C@](O)(C3=C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C)(C=C[C@H]4OC[C@]43OC(C)=O)[C@@H]2O1
InChIInChI=1S/C31H34O9/c1-6-22-37-24-23-16(2)20(33)14-30(35,17(23)3)27(39-28(34)19-10-8-7-9-11-19)25-29(5,26(24)38-22)13-12-21-31(25,15-36-21)40-18(4)32/h6-13,20-22,24-27,33,35H,1,3,14-15H2,2,4-5H3/t20-,21+,22+,24+,25-,26+,27-,29+,30-,31-/m0/s1
InChIKeyFMQGDJLPTALIIP-OPNWLMMDSA-N
MW550.60 g/mol
LogP2.78
Rot. Bonds4

About [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate

[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate (PubChem CID 89089553) has the molecular formula C31H34O9 and a molecular weight of 550.60 g/mol. Its IUPAC name is [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
PubChem CID89089553
Molecular FormulaC31H34O9
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC Name[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](O)C[C@](O)(C3=C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C)(C=C[C@H]4OC[C@]43OC(C)=O)[C@@H]2O1
InChIInChI=1S/C31H34O9/c1-6-22-37-24-23-16(2)20(33)14-30(35,17(23)3)27(39-28(34)19-10-8-7-9-11-19)25-29(5,26(24)38-22)13-12-21-31(25,15-36-21)40-18(4)32/h6-13,20-22,24-27,33,35H,1,3,14-15H2,2,4-5H3/t20-,21+,22+,24+,25-,26+,27-,29+,30-,31-/m0/s1
InChIKeyFMQGDJLPTALIIP-OPNWLMMDSA-N
XLogP2.78
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate with MolForge

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Related Compounds

[(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
CID 89222569
CID 54562405
CID 54562405
CID 59050476
CID 59050476
[(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 101093328
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-(cyclopropanecarbonyloxy)-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 59050489
[(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate
CID 10369083
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(1S,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
CID 58666206
[(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
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
CID 162906870
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-(azetidin-1-ylmethyl)-16-hydroxy-18-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-oxazol-5-yl)propanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-(azetidin-1-ylmethyl)-16-hydroxy-7,19,20,20-tetramethyl-18-[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-oxazol-5-yl)-2-tri(propan-2-yl)silyloxypropanoyl]oxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-18-[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-oxazol-5-yl)-2-tri(propan-2-yl)silyloxypropanoyl]oxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 159190726

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?
The IUPAC name of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate (CID 89089553) is [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate.
What is the SMILES notation for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?
The canonical SMILES for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate is C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](O)C[C@](O)(C3=C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C)(C=C[C@H]4OC[C@]43OC(C)=O)[C@@H]2O1.
What is the InChIKey of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?
The InChIKey is FMQGDJLPTALIIP-OPNWLMMDSA-N. The full InChI is InChI=1S/C31H34O9/c1-6-22-37-24-23-16(2)20(33)14-30(35,17(23)3)27(39-28(34)19-10-8-7-9-11-19)25-29(5,26(24)38-22)13-12-21-31(25,15-36-21)40-18(4)32/h6-13,20-22,24-27,33,35H,1,3,14-15H2,2,4-5H3/t20-,21+,22+,24+,25-,26+,27-,29+,30-,31-/m0/s1.
What are the key properties of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate?
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate has a molecular weight of 550.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate is sourced from PubChem (CID 89089553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).