[(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate

C29H36O10 — CID 59466792

IUPAC[(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate
SMILESCOCOc1cc2oc(CO)cc2c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(C)=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C29H36O10/c1-16-10-11-22(36-18(3)31)27-23(38-29(4,5)39-27)9-7-8-20-21-12-19(14-30)37-24(21)13-25(34-15-33-6)26(20)28(32)35-17(16)2/h7-8,10-13,16-17,22-23,27,30H,9,14-15H2,1-6H3/b8-7+,11-10-/t16-,17+,22?,23+,27-/m1/s1
InChIKeyAJBOEMARIJIXLT-LFADXFBRSA-N
MW544.60 g/mol
LogP4.51
Rot. Bonds5

About [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate

[(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate (PubChem CID 59466792) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate.

Molecular Properties

Compound Name[(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate
PubChem CID59466792
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name[(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate
SMILESCOCOc1cc2oc(CO)cc2c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(C)=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C29H36O10/c1-16-10-11-22(36-18(3)31)27-23(38-29(4,5)39-27)9-7-8-20-21-12-19(14-30)37-24(21)13-25(34-15-33-6)26(20)28(32)35-17(16)2/h7-8,10-13,16-17,22-23,27,30H,9,14-15H2,1-6H3/b8-7+,11-10-/t16-,17+,22?,23+,27-/m1/s1
InChIKeyAJBOEMARIJIXLT-LFADXFBRSA-N
XLogP4.51
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate?
The IUPAC name of [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate (CID 59466792) is [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate.
What is the SMILES notation for [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate?
The canonical SMILES for [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate is COCOc1cc2oc(CO)cc2c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(C)=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.
What is the InChIKey of [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate?
The InChIKey is AJBOEMARIJIXLT-LFADXFBRSA-N. The full InChI is InChI=1S/C29H36O10/c1-16-10-11-22(36-18(3)31)27-23(38-29(4,5)39-27)9-7-8-20-21-12-19(14-30)37-24(21)13-25(34-15-33-6)26(20)28(32)35-17(16)2/h7-8,10-13,16-17,22-23,27,30H,9,14-15H2,1-6H3/b8-7+,11-10-/t16-,17+,22?,23+,27-/m1/s1.
What are the key properties of [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate?
[(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate has a molecular weight of 544.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,9S,11Z,13R,14S)-22-(hydroxymethyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-10-yl] acetate is sourced from PubChem (CID 59466792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).