N-[(E)-11-[(13E,24Z)-16,22-Dihydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
Basic information
- CAS
149420-77-9- Standard SMILES
COC(CC1OC(=O)CC(O)C/C=C/C(=O)C(C)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C\CC(O)C1C)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC- InChIKey
RFDARNYKMNISNP-DXUWWFOGSA-N- Molecular formula
- C44H60N4O13
- Average molar mass
- 853 g/mol
- Monoisotopic mass
- 852.41568798
Overview
CID 6444280 has been reported in Jaspis with data available.
Names & identifiers
- Preferred name
- N-[(E)-11-[(13E,24Z)-16,22-Dihydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
- IUPAC
- N-[(E)-11-[(13E,24Z)-16,22-dihydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
- English name
- jaspisamide B
- Molecular formula
- C44H60N4O13
- Molecular weight
- 852.97
Names & synonyms
N-[(E)-11-[(13E,24Z)-16,22-Dihydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamidejaspisamide BFormamide, N-[11-(16,22-dihydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,13,24,26(29),28-octaen-20-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxo-1-undecenyl]-N-methyl- (9CI)
Database identifiers
- CAS
149420-77-9- PubChem CID
- 6444280
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 14
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,480
Physicochemical properties
- Boiling point
- 1011.893 · 1011.893±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.26 · 1.260±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.75 · 13.750±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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