[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate

C41H44O9 — CID 11072473

IUPAC[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate
SMILESC=C1CC[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]3[C@H]3CC[C@@](O)(C(=O)[C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C
InChIInChI=1S/C41H44O9/c1-24-16-21-30(47-36(43)25-12-8-6-9-13-25)40(4)31(24)33(48-37(44)26-14-10-7-11-15-26)34(42)41(45)23-22-29(39(41,2)3)32-35(40)50-38(49-32)27-17-19-28(46-5)20-18-27/h6-15,17-20,29-33,35,38,45H,1,16,21-23H2,2-5H3/t29-,30+,31+,32-,33+,35+,38-,40-,41-/m1/s1
InChIKeyJKAHYOKBOHUYDP-ZHNCKIHBSA-N
MW680.79 g/mol
LogP6.65
Rot. Bonds6

About [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate

[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate (PubChem CID 11072473) has the molecular formula C41H44O9 and a molecular weight of 680.79 g/mol. Its IUPAC name is [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate
PubChem CID11072473
Molecular FormulaC41H44O9
Molecular Weight680.79 g/mol
Exact Mass680.30
IUPAC Name[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate
SMILESC=C1CC[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]3[C@H]3CC[C@@](O)(C(=O)[C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C
InChIInChI=1S/C41H44O9/c1-24-16-21-30(47-36(43)25-12-8-6-9-13-25)40(4)31(24)33(48-37(44)26-14-10-7-11-15-26)34(42)41(45)23-22-29(39(41,2)3)32-35(40)50-38(49-32)27-17-19-28(46-5)20-18-27/h6-15,17-20,29-33,35,38,45H,1,16,21-23H2,2-5H3/t29-,30+,31+,32-,33+,35+,38-,40-,41-/m1/s1
InChIKeyJKAHYOKBOHUYDP-ZHNCKIHBSA-N
XLogP6.65
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate with MolForge

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Related Compounds

(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one
CID 10896023
[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
CID 11007016
[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
CID 125030611
[(8R,9R,10R,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11887765
[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 42611704
[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
CID 71313901
[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
CID 101230821
3-[(3aS)-3-benzoyloxy-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 51055596
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
CID 164623299
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[1-(4-methoxyphenyl)-3-methyl-2-oxopyrrolidin-3-yl] benzoate
CID 130404562
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate?
The IUPAC name of [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate (CID 11072473) is [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate.
What is the SMILES notation for [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate?
The canonical SMILES for [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate is C=C1CC[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]3[C@H]3CC[C@@](O)(C(=O)[C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate?
The InChIKey is JKAHYOKBOHUYDP-ZHNCKIHBSA-N. The full InChI is InChI=1S/C41H44O9/c1-24-16-21-30(47-36(43)25-12-8-6-9-13-25)40(4)31(24)33(48-37(44)26-14-10-7-11-15-26)34(42)41(45)23-22-29(39(41,2)3)32-35(40)50-38(49-32)27-17-19-28(46-5)20-18-27/h6-15,17-20,29-33,35,38,45H,1,16,21-23H2,2-5H3/t29-,30+,31+,32-,33+,35+,38-,40-,41-/m1/s1.
What are the key properties of [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate?
[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate has a molecular weight of 680.79 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate is sourced from PubChem (CID 11072473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).