Acetylpodophyllotoxin
Basic information
- CAS
1180-34-3- Standard SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC- InChIKey
SASVNKPCTLROPQ-NZYDNVMFSA-N- Molecular formula
- C24H24O9
- Average molar mass
- 456.4 g/mol
- Monoisotopic mass
- 456.14203234
Overview
Podophyllotoxin acetate has been reported in Hernandia sonora and Bursera fagaroides with data available.
Names & identifiers
- Preferred name
- Acetylpodophyllotoxin
- IUPAC
- [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
Names & synonyms
Podophyllotoxin acetateAcetylpodophyllotoxin1180-34-32KJY6T7ZX5NSC-36408DTXSID90151999RefChem:915003DTXCID3074490Podophyllin AcetatePodophyllotoxin, acetateAcetyl podophyllotoxinNSC 36408
Show more names
Spectrum_001858Spectrum2_001681Spectrum3_001672Spectrum4_001662Spectrum5_000563UNII-2KJY6T7ZX5BSPBio_003483KBioGR_002183
Database identifiers
- CAS
1180-34-3- PubChem CID
- 164791
- DTXSID
DTXSID90151999- ChEMBL
CHEMBL1409147- UNII
- 2KJY6T7ZX5
- Nikkaji
- J556.521I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 98.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 729
Experimental & physicochemical properties
Collision Cross Section191.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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