32-Methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
Basic information
- CAS
88840-01-1- Standard SMILES
CC1CN2CCCC3CCCCCCC4CCN5CCCC(O)(CCCCCCC1OC32)C5O4- InChIKey
VJEURJNEIZLTJG-UHFFFAOYSA-N- Molecular formula
- C29H52N2O3
- Average molar mass
- 476.7 g/mol
- Monoisotopic mass
- 476.39779352
Names & identifiers
- Preferred name
- 32-Methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
- IUPAC
- 32-methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
- English name
- xestospongine B
- Molecular formula
- C29H52N2O3
- Molecular weight
- 476.75
Names & synonyms
32-Methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol123000-02-25H,17H,1,23:11,13-Diethano-2H,14H-(1,11)dioxacycloeicosino(2,3-b:12,13-b')dipyridin-4a(24aH)-ol, octadecahydro-28-methyl-, (4aR*,11R*,12aS*,16aS*,23R*,24aS*,28S*)-(+)-SCHEMBL20474423DTXSID101008523DB-04170028-Methyloctadecahydro-2H,5H,12aH,14H-1,23:11,13-diethano[1,11]dioxacycloicosino[10,9-b:20,19-b']dipyridin-4a(24aH)-olxestospongine B5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridin-4a(24aH)-ol, octadecahydro-28-methyl-, (4aS,11S,12aR,16aR,23S,24aR,28R)-
Database identifiers
- CAS
88840-01-1- PubChem CID
- 174706
- DTXSID
DTXSID101008523
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 45.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 632
Physicochemical properties
- Boiling point
- 600.9 · 600.9±55.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- pka
- 14.2 · 14.20±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…