(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

C27H33N3O8 — CID 169043887

IUPAC(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](N=[N+]=[N-])C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H33N3O8/c1-16-8-10-26-14-35-24(33)23(29-30-28)17(2)9-11-34-21(31)6-4-5-7-22(32)38-18-13-20(37-19(26)12-16)27(15-36-27)25(18,26)3/h4-7,12,17-20,23H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23-,25-,26-,27+/m1/s1
InChIKeySOWFQZWQLIUKDV-XNUXCXMLSA-N
MW527.57 g/mol
LogP3.49
Rot. Bonds1

About (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione (PubChem CID 169043887) has the molecular formula C27H33N3O8 and a molecular weight of 527.57 g/mol. Its IUPAC name is (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione.

Molecular Properties

Compound Name(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
PubChem CID169043887
Molecular FormulaC27H33N3O8
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](N=[N+]=[N-])C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H33N3O8/c1-16-8-10-26-14-35-24(33)23(29-30-28)17(2)9-11-34-21(31)6-4-5-7-22(32)38-18-13-20(37-19(26)12-16)27(15-36-27)25(18,26)3/h4-7,12,17-20,23H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23-,25-,26-,27+/m1/s1
InChIKeySOWFQZWQLIUKDV-XNUXCXMLSA-N
XLogP3.49
TPSA149.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
The IUPAC name of (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione (CID 169043887) is (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione.
What is the SMILES notation for (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
The canonical SMILES for (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione is CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](N=[N+]=[N-])C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1.
What is the InChIKey of (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
The InChIKey is SOWFQZWQLIUKDV-XNUXCXMLSA-N. The full InChI is InChI=1S/C27H33N3O8/c1-16-8-10-26-14-35-24(33)23(29-30-28)17(2)9-11-34-21(31)6-4-5-7-22(32)38-18-13-20(37-19(26)12-16)27(15-36-27)25(18,26)3/h4-7,12,17-20,23H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23-,25-,26-,27+/m1/s1.
What are the key properties of (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione?
(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione has a molecular weight of 527.57 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione is sourced from PubChem (CID 169043887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).