Basic information
- Standard SMILES
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C- InChIKey
RCINICONZNJXQF-UHFFFAOYSA-N- Molecular formula
- C47H51NO14
- Average molar mass
- 853.9 g/mol
- Monoisotopic mass
- 853.33095531
Overview
LSM-1400 is a taxane diterpenoid.
Names & identifiers
- Preferred name
- 4,10-Bis(acetyloxy)-13-((3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
- IUPAC
- [4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Names & synonyms
DTXSID608604804,10-Bis(acetyloxy)-13-((3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate4,10-Bis(acetyloxy)-13-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy]-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoateRefChem:1069204DTXCID402093137-Epi Paclitaxel379688-61-6C47H51NO14608129-32-4Paclitaxel-[d5]Neuro_000060orb1222898
Show more names
orb1310120SCHEMBL18389589CHEBI:91594RCINICONZNJXQF-UHFFFAOYSA-NHMS3267I12HMS5079E116,N2,N2,N4,N4-Pentamethyl-5-nitro-pyrimidine-2,4-diyldiamineLSM-1400
Database identifiers
- CAS
608129-32-4- PubChem CID
- 4666
- DTXSID
DTXSID60860480- ChEBI
CHEBI:91594
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 14
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,790
Experimental & physicochemical properties
DrugsPharmaceuticals
Collision Cross Section278.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
Loading…