(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C21H25N3O7 — CID 58304852

IUPAC(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc(OCCN=[N+]=[N-])cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C21H25N3O7/c1-12-6-7-17(26)20(28)16(25)5-3-4-14-10-15(30-9-8-23-24-22)11-18(27)19(14)21(29)31-13(12)2/h3-4,6-7,10-13,16,20,25,27-28H,5,8-9H2,1-2H3/b4-3+,7-6-/t12-,13-,16-,20-/m0/s1
InChIKeyXITBTEJOKKQRFK-SJZAOGFMSA-N
MW431.45 g/mol
LogP2.53
Rot. Bonds4

About (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58304852) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58304852
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc(OCCN=[N+]=[N-])cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C21H25N3O7/c1-12-6-7-17(26)20(28)16(25)5-3-4-14-10-15(30-9-8-23-24-22)11-18(27)19(14)21(29)31-13(12)2/h3-4,6-7,10-13,16,20,25,27-28H,5,8-9H2,1-2H3/b4-3+,7-6-/t12-,13-,16-,20-/m0/s1
InChIKeyXITBTEJOKKQRFK-SJZAOGFMSA-N
XLogP2.53
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58304852) is (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1OC(=O)c2c(O)cc(OCCN=[N+]=[N-])cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is XITBTEJOKKQRFK-SJZAOGFMSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-12-6-7-17(26)20(28)16(25)5-3-4-14-10-15(30-9-8-23-24-22)11-18(27)19(14)21(29)31-13(12)2/h3-4,6-7,10-13,16,20,25,27-28H,5,8-9H2,1-2H3/b4-3+,7-6-/t12-,13-,16-,20-/m0/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 431.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58304852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).