[(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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

C29H35N3O9 — CID 59466705

IUPAC[(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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(CN=[N+]=[N-])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/C29H35N3O9/c1-16-10-11-22(38-18(3)33)27-23(40-29(4,5)41-27)9-7-8-20-21-12-19(14-31-32-30)39-24(21)13-25(36-15-35-6)26(20)28(34)37-17(16)2/h7-8,10-13,16-17,22-23,27H,9,14-15H2,1-6H3/b8-7+,11-10-/t16-,17+,22?,23+,27-/m1/s1
InChIKeyKVMKEZWKLLFOSB-LFADXFBRSA-N
MW569.61 g/mol
LogP5.83
Rot. Bonds6

About [(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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-(azidomethyl)-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 59466705) has the molecular formula C29H35N3O9 and a molecular weight of 569.61 g/mol. Its IUPAC name is [(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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-(azidomethyl)-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 CID59466705
Molecular FormulaC29H35N3O9
Molecular Weight569.61 g/mol
Exact Mass569.24
IUPAC Name[(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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(CN=[N+]=[N-])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/C29H35N3O9/c1-16-10-11-22(38-18(3)33)27-23(40-29(4,5)41-27)9-7-8-20-21-12-19(14-31-32-30)39-24(21)13-25(36-15-35-6)26(20)28(34)37-17(16)2/h7-8,10-13,16-17,22-23,27H,9,14-15H2,1-6H3/b8-7+,11-10-/t16-,17+,22?,23+,27-/m1/s1
InChIKeyKVMKEZWKLLFOSB-LFADXFBRSA-N
XLogP5.83
TPSA151.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-(azidomethyl)-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

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Frequently Asked Questions

What is the IUPAC name of [(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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-(azidomethyl)-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 59466705) is [(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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-(azidomethyl)-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-(azidomethyl)-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(CN=[N+]=[N-])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-(azidomethyl)-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 KVMKEZWKLLFOSB-LFADXFBRSA-N. The full InChI is InChI=1S/C29H35N3O9/c1-16-10-11-22(38-18(3)33)27-23(40-29(4,5)41-27)9-7-8-20-21-12-19(14-31-32-30)39-24(21)13-25(36-15-35-6)26(20)28(34)37-17(16)2/h7-8,10-13,16-17,22-23,27H,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-(azidomethyl)-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-(azidomethyl)-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 569.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,9S,11Z,13R,14S)-22-(azidomethyl)-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 59466705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).