(1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde

C26H36BrNO7Si — CID 24897787

IUPAC(1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde
SMILESC[C@]12CC(=O)[C@]3(Br)C=C4[C@@H]5O[C@@H]6O[C@]4(CC[C@H]3[C@@H]1CCC21OCCO1)C[C@@H]([C@H]5O[Si](C)(C)C)N6C=O
InChIInChI=1S/C26H36BrNO7Si/c1-23-13-19(30)25(27)11-17-20-21(35-36(2,3)4)18-12-24(17,34-22(33-20)28(18)14-29)7-5-16(25)15(23)6-8-26(23)31-9-10-32-26/h11,14-16,18,20-22H,5-10,12-13H2,1-4H3/t15-,16-,18-,20-,21+,22+,23-,24+,25-/m0/s1
InChIKeyBHMUSFLEJIVDAF-ZMSXLXLVSA-N
MW582.56 g/mol
LogP3.49
Rot. Bonds3

About (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde

(1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde (PubChem CID 24897787) has the molecular formula C26H36BrNO7Si and a molecular weight of 582.56 g/mol. Its IUPAC name is (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde.

Molecular Properties

Compound Name(1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde
PubChem CID24897787
Molecular FormulaC26H36BrNO7Si
Molecular Weight582.56 g/mol
Exact Mass581.14
IUPAC Name(1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde
SMILESC[C@]12CC(=O)[C@]3(Br)C=C4[C@@H]5O[C@@H]6O[C@]4(CC[C@H]3[C@@H]1CCC21OCCO1)C[C@@H]([C@H]5O[Si](C)(C)C)N6C=O
InChIInChI=1S/C26H36BrNO7Si/c1-23-13-19(30)25(27)11-17-20-21(35-36(2,3)4)18-12-24(17,34-22(33-20)28(18)14-29)7-5-16(25)15(23)6-8-26(23)31-9-10-32-26/h11,14-16,18,20-22H,5-10,12-13H2,1-4H3/t15-,16-,18-,20-,21+,22+,23-,24+,25-/m0/s1
InChIKeyBHMUSFLEJIVDAF-ZMSXLXLVSA-N
XLogP3.49
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde?
The IUPAC name of (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde (CID 24897787) is (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde.
What is the SMILES notation for (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde?
The canonical SMILES for (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde is C[C@]12CC(=O)[C@]3(Br)C=C4[C@@H]5O[C@@H]6O[C@]4(CC[C@H]3[C@@H]1CCC21OCCO1)C[C@@H]([C@H]5O[Si](C)(C)C)N6C=O.
What is the InChIKey of (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde?
The InChIKey is BHMUSFLEJIVDAF-ZMSXLXLVSA-N. The full InChI is InChI=1S/C26H36BrNO7Si/c1-23-13-19(30)25(27)11-17-20-21(35-36(2,3)4)18-12-24(17,34-22(33-20)28(18)14-29)7-5-16(25)15(23)6-8-26(23)31-9-10-32-26/h11,14-16,18,20-22H,5-10,12-13H2,1-4H3/t15-,16-,18-,20-,21+,22+,23-,24+,25-/m0/s1.
What are the key properties of (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde?
(1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde has a molecular weight of 582.56 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S,5'S,9'S,12'R,15'S,17'R,19'S,22'R)-12'-bromo-9'-methyl-11'-oxo-22'-trimethylsilyloxyspiro[1,3-dioxolane-2,8'-16,21-dioxa-18-azahexacyclo[15.3.1.115,19.01,14.04,12.05,9]docos-13-ene]-18'-carbaldehyde is sourced from PubChem (CID 24897787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).