2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde

C34H45BrFN3O6 — CID 90834199

IUPAC2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde
SMILESCN(C)NC(C=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=NOCCOc5ccc(Br)cc5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C34H45BrFN3O6/c1-31(2)44-29-17-24-23-16-26(36)25-15-21(38-43-14-13-42-22-9-7-20(35)8-10-22)11-12-32(25,3)30(23)27(41)18-33(24,4)34(29,45-31)28(19-40)37-39(5)6/h7-12,15,19,23-24,26-30,37,41H,13-14,16-18H2,1-6H3/t23-,24-,26-,27-,28?,29+,30+,32-,33-,34+/m0/s1
InChIKeyKMLBTWPQVZNZMM-BTHIYEOGSA-N
MW690.65 g/mol
LogP4.99
Rot. Bonds9

About 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde

2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde (PubChem CID 90834199) has the molecular formula C34H45BrFN3O6 and a molecular weight of 690.65 g/mol. Its IUPAC name is 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde
PubChem CID90834199
Molecular FormulaC34H45BrFN3O6
Molecular Weight690.65 g/mol
Exact Mass689.25
IUPAC Name2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde
SMILESCN(C)NC(C=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=NOCCOc5ccc(Br)cc5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C34H45BrFN3O6/c1-31(2)44-29-17-24-23-16-26(36)25-15-21(38-43-14-13-42-22-9-7-20(35)8-10-22)11-12-32(25,3)30(23)27(41)18-33(24,4)34(29,45-31)28(19-40)37-39(5)6/h7-12,15,19,23-24,26-30,37,41H,13-14,16-18H2,1-6H3/t23-,24-,26-,27-,28?,29+,30+,32-,33-,34+/m0/s1
InChIKeyKMLBTWPQVZNZMM-BTHIYEOGSA-N
XLogP4.99
TPSA101.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde?
The IUPAC name of 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde (CID 90834199) is 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde?
The canonical SMILES for 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde is CN(C)NC(C=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=NOCCOc5ccc(Br)cc5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.
What is the InChIKey of 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde?
The InChIKey is KMLBTWPQVZNZMM-BTHIYEOGSA-N. The full InChI is InChI=1S/C34H45BrFN3O6/c1-31(2)44-29-17-24-23-16-26(36)25-15-21(38-43-14-13-42-22-9-7-20(35)8-10-22)11-12-32(25,3)30(23)27(41)18-33(24,4)34(29,45-31)28(19-40)37-39(5)6/h7-12,15,19,23-24,26-30,37,41H,13-14,16-18H2,1-6H3/t23-,24-,26-,27-,28?,29+,30+,32-,33-,34+/m0/s1.
What are the key properties of 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde?
2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde has a molecular weight of 690.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R,8R,9S,11S,12S,13R,19S)-16-[2-(4-bromophenoxy)ethoxyimino]-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-(2,2-dimethylhydrazinyl)acetaldehyde is sourced from PubChem (CID 90834199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).