(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione

C24H18Br2O3 — CID 124536807

IUPAC(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CCc3ccc(Br)cc3C1=C1c3cc(Br)ccc3CC[C@H]12
InChIInChI=1S/C24H18Br2O3/c25-13-5-1-11-3-7-15-19(17(11)9-13)20-16(22-21(15)23(27)29-24(22)28)8-4-12-2-6-14(26)10-18(12)20/h1-2,5-6,9-10,15-16,21-22H,3-4,7-8H2/t15-,16-,21-,22-/m1/s1
InChIKeyUHPWIMGYLOOUOC-AHWCRGGASA-N
MW514.21 g/mol
LogP5.58
Rot. Bonds

About (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione

(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione (PubChem CID 124536807) has the molecular formula C24H18Br2O3 and a molecular weight of 514.21 g/mol. Its IUPAC name is (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione.

Molecular Properties

Compound Name(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
PubChem CID124536807
Molecular FormulaC24H18Br2O3
Molecular Weight514.21 g/mol
Exact Mass511.96
IUPAC Name(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CCc3ccc(Br)cc3C1=C1c3cc(Br)ccc3CC[C@H]12
InChIInChI=1S/C24H18Br2O3/c25-13-5-1-11-3-7-15-19(17(11)9-13)20-16(22-21(15)23(27)29-24(22)28)8-4-12-2-6-14(26)10-18(12)20/h1-2,5-6,9-10,15-16,21-22H,3-4,7-8H2/t15-,16-,21-,22-/m1/s1
InChIKeyUHPWIMGYLOOUOC-AHWCRGGASA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.21
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione?
The IUPAC name of (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione (CID 124536807) is (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione.
What is the SMILES notation for (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione?
The canonical SMILES for (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione is O=C1OC(=O)[C@H]2[C@H]1[C@@H]1CCc3ccc(Br)cc3C1=C1c3cc(Br)ccc3CC[C@H]12.
What is the InChIKey of (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione?
The InChIKey is UHPWIMGYLOOUOC-AHWCRGGASA-N. The full InChI is InChI=1S/C24H18Br2O3/c25-13-5-1-11-3-7-15-19(17(11)9-13)20-16(22-21(15)23(27)29-24(22)28)8-4-12-2-6-14(26)10-18(12)20/h1-2,5-6,9-10,15-16,21-22H,3-4,7-8H2/t15-,16-,21-,22-/m1/s1.
What are the key properties of (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione?
(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione has a molecular weight of 514.21 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione is sourced from PubChem (CID 124536807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).