Neogitostin, acetate
Basic information
- CAS
61186-33-2- Standard SMILES
COC1C(OC2OC(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)C1OC(C)=O- InChIKey
VJCAEOQJQDFNCL-UHFFFAOYSA-N- Molecular formula
- C60H84O28
- Average molar mass
- 1,253.3 g/mol
- Monoisotopic mass
- 1,252.51491202
Names & identifiers
- Preferred name
- Neogitostin, acetate
- IUPAC
- [3,4,5-triacetyloxy-6-[[3,4,5-triacetyloxy-6-[5-acetyloxy-6-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
Names & synonyms
Neogitostin, acetate61186-33-2RefChem:1092318
Database identifiers
- CAS
61186-33-2- PubChem CID
- 3045806
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 348 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 28
- Rotatable bonds
- 28
- Heavy atoms
- 88
- Formal charge
- 0
- Complexity
- 2,680
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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